tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate

C19H29N3O4 — CID 11349039

IUPACtert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21)C1(CO)CCCC1
InChIInChI=1S/C19H29N3O4/c1-18(2,3)26-17(25)21-15(19(11-23)6-4-5-7-19)16(24)22-13(10-20)8-12-9-14(12)22/h12-15,23H,4-9,11H2,1-3H3,(H,21,25)/t12-,13+,14+,15-/m1/s1
InChIKeyVUYWBSLJEWBTIO-CBBWQLFWSA-N
MW363.46 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate (PubChem CID 11349039) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
PubChem CID11349039
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21)C1(CO)CCCC1
InChIInChI=1S/C19H29N3O4/c1-18(2,3)26-17(25)21-15(19(11-23)6-4-5-7-19)16(24)22-13(10-20)8-12-9-14(12)22/h12-15,23H,4-9,11H2,1-3H3,(H,21,25)/t12-,13+,14+,15-/m1/s1
InChIKeyVUYWBSLJEWBTIO-CBBWQLFWSA-N
XLogP1.95
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate (CID 11349039) is tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21)C1(CO)CCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate?
The InChIKey is VUYWBSLJEWBTIO-CBBWQLFWSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-18(2,3)26-17(25)21-15(19(11-23)6-4-5-7-19)16(24)22-13(10-20)8-12-9-14(12)22/h12-15,23H,4-9,11H2,1-3H3,(H,21,25)/t12-,13+,14+,15-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 11349039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).