[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate

C39H40FN2O3P — CID 58979664

IUPAC[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H40FN2O3P/c1-2-3-20-35(42-38(44)45-29-39(25-13-26-39)27-30-21-23-31(40)24-22-30)37(43)36(28-41)46(32-14-7-4-8-15-32,33-16-9-5-10-17-33)34-18-11-6-12-19-34/h4-12,14-19,21-24,35H,2-3,13,20,25-27,29H2,1H3,(H,42,44)/t35-/m0/s1
InChIKeyNBIBJNGCLHKSGN-DHUJRADRSA-N
MW634.73 g/mol
LogP7.08
Rot. Bonds13

About [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate

[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate (PubChem CID 58979664) has the molecular formula C39H40FN2O3P and a molecular weight of 634.73 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate
PubChem CID58979664
Molecular FormulaC39H40FN2O3P
Molecular Weight634.73 g/mol
Exact Mass634.28
IUPAC Name[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H40FN2O3P/c1-2-3-20-35(42-38(44)45-29-39(25-13-26-39)27-30-21-23-31(40)24-22-30)37(43)36(28-41)46(32-14-7-4-8-15-32,33-16-9-5-10-17-33)34-18-11-6-12-19-34/h4-12,14-19,21-24,35H,2-3,13,20,25-27,29H2,1H3,(H,42,44)/t35-/m0/s1
InChIKeyNBIBJNGCLHKSGN-DHUJRADRSA-N
XLogP7.08
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate (CID 58979664) is [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate?
The InChIKey is NBIBJNGCLHKSGN-DHUJRADRSA-N. The full InChI is InChI=1S/C39H40FN2O3P/c1-2-3-20-35(42-38(44)45-29-39(25-13-26-39)27-30-21-23-31(40)24-22-30)37(43)36(28-41)46(32-14-7-4-8-15-32,33-16-9-5-10-17-33)34-18-11-6-12-19-34/h4-12,14-19,21-24,35H,2-3,13,20,25-27,29H2,1H3,(H,42,44)/t35-/m0/s1.
What are the key properties of [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate?
[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate has a molecular weight of 634.73 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate is sourced from PubChem (CID 58979664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).