(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H27N3O — CID 89472120

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)Cc1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H27N3O/c1-13(2)9-14-3-5-15(6-4-14)10-18(12-21)23-20(24)19-16-7-8-17(11-16)22-19/h3-6,13,16-19,22H,7-11H2,1-2H3,(H,23,24)/t16-,17+,18-,19-/m0/s1
InChIKeyAAMPBZDKULBTSI-RDGPPVDQSA-N
MW325.46 g/mol
LogP2.58
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472120) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472120
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)Cc1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H27N3O/c1-13(2)9-14-3-5-15(6-4-14)10-18(12-21)23-20(24)19-16-7-8-17(11-16)22-19/h3-6,13,16-19,22H,7-11H2,1-2H3,(H,23,24)/t16-,17+,18-,19-/m0/s1
InChIKeyAAMPBZDKULBTSI-RDGPPVDQSA-N
XLogP2.58
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Phe-Pro-CN
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CID 23645377
(2S)-1-{[(2S,4S)-4-phenyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 10086451
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CID 42641892
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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472120) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)Cc1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is AAMPBZDKULBTSI-RDGPPVDQSA-N. The full InChI is InChI=1S/C20H27N3O/c1-13(2)9-14-3-5-15(6-4-14)10-18(12-21)23-20(24)19-16-7-8-17(11-16)22-19/h3-6,13,16-19,22H,7-11H2,1-2H3,(H,23,24)/t16-,17+,18-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 325.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).