9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate

C35H45BN2O5 — CID 165382102

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C35H45BN2O5/c1-21(2)17-28(37-33(40)41-20-27-25-13-8-6-11-23(25)24-12-7-9-14-26(24)27)32(39)38-16-10-15-31(38)36-42-30-19-22-18-29(34(22,3)4)35(30,5)43-36/h6-9,11-14,21-22,27-31H,10,15-20H2,1-5H3,(H,37,40)/t22-,28-,29-,30+,31-,35-/m0/s1
InChIKeyPTABJTRNONYHEF-HAKPEZLYSA-N
MW584.57 g/mol
LogP6.20
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate (PubChem CID 165382102) has the molecular formula C35H45BN2O5 and a molecular weight of 584.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
PubChem CID165382102
Molecular FormulaC35H45BN2O5
Molecular Weight584.57 g/mol
Exact Mass584.34
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C35H45BN2O5/c1-21(2)17-28(37-33(40)41-20-27-25-13-8-6-11-23(25)24-12-7-9-14-26(24)27)32(39)38-16-10-15-31(38)36-42-30-19-22-18-29(34(22,3)4)35(30,5)43-36/h6-9,11-14,21-22,27-31H,10,15-20H2,1-5H3,(H,37,40)/t22-,28-,29-,30+,31-,35-/m0/s1
InChIKeyPTABJTRNONYHEF-HAKPEZLYSA-N
XLogP6.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate with MolForge

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Related Compounds

2-methylpropyl (2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 10472987
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192014
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 165382032
2-amino-1-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894746
2-amino-1-[2-[(2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59282806
2-amino-1-[(2R)-2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894744
tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate
CID 174091494
1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-hydroxypyrrolidine-3-carboxylic acid
CID 165453997
(2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 174166262
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
CID 58766969
benzyl N-[(3R,4R)-3-[(2R)-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
CID 140511757

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate (CID 165382102) is 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?
The InChIKey is PTABJTRNONYHEF-HAKPEZLYSA-N. The full InChI is InChI=1S/C35H45BN2O5/c1-21(2)17-28(37-33(40)41-20-27-25-13-8-6-11-23(25)24-12-7-9-14-26(24)27)32(39)38-16-10-15-31(38)36-42-30-19-22-18-29(34(22,3)4)35(30,5)43-36/h6-9,11-14,21-22,27-31H,10,15-20H2,1-5H3,(H,37,40)/t22-,28-,29-,30+,31-,35-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate has a molecular weight of 584.57 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 165382102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).