N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide

C34H50N2OP2 — CID 14228077

IUPACN-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H50N2OP2/c1-34(2,3)35-33(37)36-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(36)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h4-5,8-11,16-19,27,30-32H,6-7,12-15,20-26H2,1-3H3,(H,35,37)
InChIKeyFPWZGUCKEVRHJT-UHFFFAOYSA-N
MW564.74 g/mol
LogP8.22
Rot. Bonds7

About N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide

N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide (PubChem CID 14228077) has the molecular formula C34H50N2OP2 and a molecular weight of 564.74 g/mol. Its IUPAC name is N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide
PubChem CID14228077
Molecular FormulaC34H50N2OP2
Molecular Weight564.74 g/mol
Exact Mass564.34
IUPAC NameN-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H50N2OP2/c1-34(2,3)35-33(37)36-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(36)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h4-5,8-11,16-19,27,30-32H,6-7,12-15,20-26H2,1-3H3,(H,35,37)
InChIKeyFPWZGUCKEVRHJT-UHFFFAOYSA-N
XLogP8.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide (CID 14228077) is N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide is CC(C)(C)NC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is FPWZGUCKEVRHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2OP2/c1-34(2,3)35-33(37)36-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(36)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h4-5,8-11,16-19,27,30-32H,6-7,12-15,20-26H2,1-3H3,(H,35,37).
What are the key properties of N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide?
N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 564.74 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 14228077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).