(2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide

C31H44N2OP2 — CID 134991179

IUPAC(2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](P(C2CCCCC2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H44N2OP2/c1-32-31(34)33-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(33)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3,(H,32,34)/t25-,30+/m0/s1
InChIKeyBREAVWOTKQHAAN-SETSBSEESA-N
MW522.65 g/mol
LogP7.05
Rot. Bonds7

About (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide

(2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 134991179) has the molecular formula C31H44N2OP2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
PubChem CID134991179
Molecular FormulaC31H44N2OP2
Molecular Weight522.65 g/mol
Exact Mass522.29
IUPAC Name(2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@H](P(C2CCCCC2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H44N2OP2/c1-32-31(34)33-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(33)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3,(H,32,34)/t25-,30+/m0/s1
InChIKeyBREAVWOTKQHAAN-SETSBSEESA-N
XLogP7.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-(-)-2-(Diphenylphosphinomethyl)-4-(dicyclohexylphosphino)-N-methyl-1-pyrrolidinecarboxamide
CID 9936582
(2S)-2-(diphenylphosphanylmethyl)-N,N-dimethylpyrrolidine-1-carboxamide
CID 11121360
(2R,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-ethylpyrrolidine-1-carboxamide
CID 10347112
(2S,4S)-4-(Diphenylphosphanyl)-2-((diphenylphosphanyl)methyl)-N-methylpyrrolidine-1-carboxamide
CID 10391606
(2R,4R)-(+)-2-(Diphenylphosphinomethyl)-4-(dicyclohexylphosphino)-N-methyl-1-pyrrolidinecarboxamide
CID 11731056
1-[(2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]ethanone
CID 14228071
4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
CID 14228076
N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide
CID 14228077
(2S,4S)-N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide
CID 14228078
Dicyclohexyl-[5-(diphenylphosphanylmethyl)pyrrolidin-3-yl]phosphane
CID 14646167
(2S,4S)-4-dicyclohexylphosphino-2-diphenylphosphinomethylpyrrolidine
CID 14646168
Methyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 14646169

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide (CID 134991179) is (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide is CNC(=O)N1C[C@H](P(C2CCCCC2)C2CCCCC2)C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
The InChIKey is BREAVWOTKQHAAN-SETSBSEESA-N. The full InChI is InChI=1S/C31H44N2OP2/c1-32-31(34)33-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(33)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3,(H,32,34)/t25-,30+/m0/s1.
What are the key properties of (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
(2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 134991179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).