(2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide

C31H44N2OP2 — CID 87789338

IUPAC(2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CP(c1ccccc1)c1ccccc1)C(=O)[C@@H]1C[C@H](P(C2CCCCC2)C2CCCCC2)CN1
InChIInChI=1S/C31H44N2OP2/c1-33(24-35(25-14-6-2-7-15-25)26-16-8-3-9-17-26)31(34)30-22-29(23-32-30)36(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-3,6-9,14-17,27-30,32H,4-5,10-13,18-24H2,1H3/t29-,30-/m0/s1
InChIKeyNOOJHEGRTAUCQN-KYJUHHDHSA-N
MW522.65 g/mol
LogP6.41
Rot. Bonds8

About (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 87789338) has the molecular formula C31H44N2OP2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID87789338
Molecular FormulaC31H44N2OP2
Molecular Weight522.65 g/mol
Exact Mass522.29
IUPAC Name(2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CP(c1ccccc1)c1ccccc1)C(=O)[C@@H]1C[C@H](P(C2CCCCC2)C2CCCCC2)CN1
InChIInChI=1S/C31H44N2OP2/c1-33(24-35(25-14-6-2-7-15-25)26-16-8-3-9-17-26)31(34)30-22-29(23-32-30)36(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-3,6-9,14-17,27-30,32H,4-5,10-13,18-24H2,1H3/t29-,30-/m0/s1
InChIKeyNOOJHEGRTAUCQN-KYJUHHDHSA-N
XLogP6.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide (CID 87789338) is (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide is CN(CP(c1ccccc1)c1ccccc1)C(=O)[C@@H]1C[C@H](P(C2CCCCC2)C2CCCCC2)CN1.
What is the InChIKey of (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is NOOJHEGRTAUCQN-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H44N2OP2/c1-33(24-35(25-14-6-2-7-15-25)26-16-8-3-9-17-26)31(34)30-22-29(23-32-30)36(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-3,6-9,14-17,27-30,32H,4-5,10-13,18-24H2,1H3/t29-,30-/m0/s1.
What are the key properties of (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-dicyclohexylphosphanyl-N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87789338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).