(2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

C15H18BrN3O2 — CID 134962527

IUPAC(2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(Br)cc2)[C@H]1CO
InChIInChI=1S/C15H18BrN3O2/c1-2-7-18-15(21)19-12(8-17)14(13(19)9-20)10-3-5-11(16)6-4-10/h3-6,12-14,20H,2,7,9H2,1H3,(H,18,21)/t12-,13-,14+/m1/s1
InChIKeyQZVGSCCNUDNWJC-MCIONIFRSA-N
MW352.23 g/mol
LogP2.22
Rot. Bonds4

About (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

(2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (PubChem CID 134962527) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
PubChem CID134962527
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name(2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(Br)cc2)[C@H]1CO
InChIInChI=1S/C15H18BrN3O2/c1-2-7-18-15(21)19-12(8-17)14(13(19)9-20)10-3-5-11(16)6-4-10/h3-6,12-14,20H,2,7,9H2,1H3,(H,18,21)/t12-,13-,14+/m1/s1
InChIKeyQZVGSCCNUDNWJC-MCIONIFRSA-N
XLogP2.22
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The IUPAC name of (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (CID 134962527) is (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(Br)cc2)[C@H]1CO.
What is the InChIKey of (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The InChIKey is QZVGSCCNUDNWJC-MCIONIFRSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-7-18-15(21)19-12(8-17)14(13(19)9-20)10-3-5-11(16)6-4-10/h3-6,12-14,20H,2,7,9H2,1H3,(H,18,21)/t12-,13-,14+/m1/s1.
What are the key properties of (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
(2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide has a molecular weight of 352.23 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(4-bromophenyl)-2-cyano-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 134962527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).