(2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide

C20H25N3O2 — CID 54650432

IUPAC(2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)NC3CCCC3)[C@@H]2CO)cc1
InChIInChI=1S/C20H25N3O2/c1-2-5-14-8-10-15(11-9-14)19-17(12-21)23(18(19)13-24)20(25)22-16-6-3-4-7-16/h2,5,8-11,16-19,24H,3-4,6-7,13H2,1H3,(H,22,25)/b5-2+/t17-,18-,19+/m1/s1
InChIKeyWVXGHKZQHTUAKX-HQGLLTGXSA-N
MW339.44 g/mol
LogP3.02
Rot. Bonds4

About (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide

(2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide (PubChem CID 54650432) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
PubChem CID54650432
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)NC3CCCC3)[C@@H]2CO)cc1
InChIInChI=1S/C20H25N3O2/c1-2-5-14-8-10-15(11-9-14)19-17(12-21)23(18(19)13-24)20(25)22-16-6-3-4-7-16/h2,5,8-11,16-19,24H,3-4,6-7,13H2,1H3,(H,22,25)/b5-2+/t17-,18-,19+/m1/s1
InChIKeyWVXGHKZQHTUAKX-HQGLLTGXSA-N
XLogP3.02
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
The IUPAC name of (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide (CID 54650432) is (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide is C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)NC3CCCC3)[C@@H]2CO)cc1.
What is the InChIKey of (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
The InChIKey is WVXGHKZQHTUAKX-HQGLLTGXSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-5-14-8-10-15(11-9-14)19-17(12-21)23(18(19)13-24)20(25)22-16-6-3-4-7-16/h2,5,8-11,16-19,24H,3-4,6-7,13H2,1H3,(H,22,25)/b5-2+/t17-,18-,19+/m1/s1.
What are the key properties of (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
(2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-cyano-N-cyclopentyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 54650432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).