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

C16H27BN2O3 — CID 59282806

IUPAC2-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
SMILESCC1(C)C2C[C@@H]1C[C@H]1OB(C3CCCN3C(=O)CN)O[C@@]21C
InChIInChI=1S/C16H27BN2O3/c1-15(2)10-7-11(15)16(3)12(8-10)21-17(22-16)13-5-4-6-19(13)14(20)9-18/h10-13H,4-9,18H2,1-3H3/t10-,11?,12-,13?,16+/m1/s1
InChIKeyRHHQGVRTPMFXNX-HSRGSRCFSA-N
MW306.22 g/mol
LogP1.20
Rot. Bonds2

About 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

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 (PubChem CID 59282806) has the molecular formula C16H27BN2O3 and a molecular weight of 306.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID59282806
Molecular FormulaC16H27BN2O3
Molecular Weight306.22 g/mol
Exact Mass306.21
IUPAC Name2-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
SMILESCC1(C)C2C[C@@H]1C[C@H]1OB(C3CCCN3C(=O)CN)O[C@@]21C
InChIInChI=1S/C16H27BN2O3/c1-15(2)10-7-11(15)16(3)12(8-10)21-17(22-16)13-5-4-6-19(13)14(20)9-18/h10-13H,4-9,18H2,1-3H3/t10-,11?,12-,13?,16+/m1/s1
InChIKeyRHHQGVRTPMFXNX-HSRGSRCFSA-N
XLogP1.20
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-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
tert-butyl (2S)-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 11002575
2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,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 59273553
2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide
CID 59492155
benzyl 3-[[2-oxo-2-[(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]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate
CID 70293155
(2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one
CID 158956715
6-hydrazinyl-N-[(2R)-1-oxo-1-[(2R)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-2-yl]pyridine-3-carboxamide
CID 169445687
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
2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone
CID 143965806
6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide
CID 70894747

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2C[C@@H]1C[C@H]1OB(C3CCCN3C(=O)CN)O[C@@]21C.
What is the InChIKey of 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?
The InChIKey is RHHQGVRTPMFXNX-HSRGSRCFSA-N. The full InChI is InChI=1S/C16H27BN2O3/c1-15(2)10-7-11(15)16(3)12(8-10)21-17(22-16)13-5-4-6-19(13)14(20)9-18/h10-13H,4-9,18H2,1-3H3/t10-,11?,12-,13?,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 306.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59282806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).