tert-butyl N-[(2S)-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]propan-2-yl]carbamate

C22H37BN2O5 — CID 70312969

IUPACtert-butyl N-[(2S)-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]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C22H37BN2O5/c1-13(24-19(27)28-20(2,3)4)18(26)25-10-8-9-17(25)23-29-16-12-14-11-15(21(14,5)6)22(16,7)30-23/h13-17H,8-12H2,1-7H3,(H,24,27)/t13-,14-,15-,16+,17-,22-/m0/s1
InChIKeyUDRXZJDRLDLQQU-FHAIXYJRSA-N
MW420.36 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl N-[(2S)-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]propan-2-yl]carbamate

tert-butyl N-[(2S)-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]propan-2-yl]carbamate (PubChem CID 70312969) has the molecular formula C22H37BN2O5 and a molecular weight of 420.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-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]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-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]propan-2-yl]carbamate
PubChem CID70312969
Molecular FormulaC22H37BN2O5
Molecular Weight420.36 g/mol
Exact Mass420.28
IUPAC Nametert-butyl N-[(2S)-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]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C22H37BN2O5/c1-13(24-19(27)28-20(2,3)4)18(26)25-10-8-9-17(25)23-29-16-12-14-11-15(21(14,5)6)22(16,7)30-23/h13-17H,8-12H2,1-7H3,(H,24,27)/t13-,14-,15-,16+,17-,22-/m0/s1
InChIKeyUDRXZJDRLDLQQU-FHAIXYJRSA-N
XLogP3.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-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]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-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]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-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]propan-2-yl]carbamate (CID 70312969) is tert-butyl N-[(2S)-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]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-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]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-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]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)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 tert-butyl N-[(2S)-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]propan-2-yl]carbamate?
The InChIKey is UDRXZJDRLDLQQU-FHAIXYJRSA-N. The full InChI is InChI=1S/C22H37BN2O5/c1-13(24-19(27)28-20(2,3)4)18(26)25-10-8-9-17(25)23-29-16-12-14-11-15(21(14,5)6)22(16,7)30-23/h13-17H,8-12H2,1-7H3,(H,24,27)/t13-,14-,15-,16+,17-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-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]propan-2-yl]carbamate?
tert-butyl N-[(2S)-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]propan-2-yl]carbamate has a molecular weight of 420.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-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]propan-2-yl]carbamate is sourced from PubChem (CID 70312969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).