(3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide

C20H27N3O2 — CID 134209343

IUPAC(3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)[C@H]1CCN(CC2CC2)C[C@H]1C(=O)N1CC[C@@H]1c1ccccc1
InChIInChI=1S/C20H27N3O2/c21-19(24)16-8-10-22(12-14-6-7-14)13-17(16)20(25)23-11-9-18(23)15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H2,21,24)/t16-,17+,18+/m0/s1
InChIKeyIYGXWJNMPKXGPV-RCCFBDPRSA-N
MW341.45 g/mol
LogP1.79
Rot. Bonds5

About (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide

(3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide (PubChem CID 134209343) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide
PubChem CID134209343
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)[C@H]1CCN(CC2CC2)C[C@H]1C(=O)N1CC[C@@H]1c1ccccc1
InChIInChI=1S/C20H27N3O2/c21-19(24)16-8-10-22(12-14-6-7-14)13-17(16)20(25)23-11-9-18(23)15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H2,21,24)/t16-,17+,18+/m0/s1
InChIKeyIYGXWJNMPKXGPV-RCCFBDPRSA-N
XLogP1.79
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide?
The IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide (CID 134209343) is (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide is NC(=O)[C@H]1CCN(CC2CC2)C[C@H]1C(=O)N1CC[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide?
The InChIKey is IYGXWJNMPKXGPV-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H27N3O2/c21-19(24)16-8-10-22(12-14-6-7-14)13-17(16)20(25)23-11-9-18(23)15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H2,21,24)/t16-,17+,18+/m0/s1.
What are the key properties of (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide?
(3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(cyclopropylmethyl)-3-[(2R)-2-phenylazetidine-1-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 134209343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).