(2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine

C22H31N2OP — CID 67960735

IUPAC(2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine
SMILESCC(C)(C)[C@@H](CN1CCCC1)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31N2OP/c1-22(2,3)21(18-24-16-10-11-17-24)23-26(25,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21H,10-11,16-18H2,1-3H3,(H,23,25)/t21-/m1/s1
InChIKeyLMNCFMRWOOLDJD-OAQYLSRUSA-N
MW370.48 g/mol
LogP4.02
Rot. Bonds6

About (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine

(2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine (PubChem CID 67960735) has the molecular formula C22H31N2OP and a molecular weight of 370.48 g/mol. Its IUPAC name is (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine
PubChem CID67960735
Molecular FormulaC22H31N2OP
Molecular Weight370.48 g/mol
Exact Mass370.22
IUPAC Name(2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine
SMILESCC(C)(C)[C@@H](CN1CCCC1)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31N2OP/c1-22(2,3)21(18-24-16-10-11-17-24)23-26(25,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21H,10-11,16-18H2,1-3H3,(H,23,25)/t21-/m1/s1
InChIKeyLMNCFMRWOOLDJD-OAQYLSRUSA-N
XLogP4.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)ethanesulfonamide
CID 131940109
N,2-dimethyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propan-2-amine
CID 58948589
(2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine
CID 23649472
(2R)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine
CID 134974152
1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]pyrrolidine
CID 58172305
(1R,2S)-N,2-dimethyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-amine
CID 70936493
1-(1,3-dihydroisoindol-2-yl)-N,3,3-trimethylbutan-2-amine
CID 62204648
2-phenyl-1-(1-pyrrolidin-1-ylpropan-2-ylamino)propan-2-ol
CID 62374500
benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate
CID 2758653
copper;bis([(diphenylphosphorylamino)-phenylphosphoryl]benzene)
CID 175947269
N-[(2S)-3,3-dimethyl-1-piperidin-1-ylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 10540713
N-(2-phenylethyl)-1-pyrrolidin-1-ylpropan-2-amine
CID 61221225

Frequently Asked Questions

What is the IUPAC name of (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine?
The IUPAC name of (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine (CID 67960735) is (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine.
What is the SMILES notation for (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine?
The canonical SMILES for (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine is CC(C)(C)[C@@H](CN1CCCC1)NP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine?
The InChIKey is LMNCFMRWOOLDJD-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H31N2OP/c1-22(2,3)21(18-24-16-10-11-17-24)23-26(25,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,21H,10-11,16-18H2,1-3H3,(H,23,25)/t21-/m1/s1.
What are the key properties of (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine?
(2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine has a molecular weight of 370.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-diphenylphosphoryl-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-amine is sourced from PubChem (CID 67960735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).