[3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid

C31H35N2O3P — CID 87987500

IUPAC[3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid
SMILESCCCCC(NC(=O)O)(C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H35N2O3P/c1-5-6-22-31(30(2,3)4,33-29(35)36)28(34)27(23-32)37(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,33H,5-6,22H2,1-4H3,(H,35,36)
InChIKeySEWGZNJDVHZNNX-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.49
Rot. Bonds9

About [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid

[3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid (PubChem CID 87987500) has the molecular formula C31H35N2O3P and a molecular weight of 514.61 g/mol. Its IUPAC name is [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid
PubChem CID87987500
Molecular FormulaC31H35N2O3P
Molecular Weight514.61 g/mol
Exact Mass514.24
IUPAC Name[3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid
SMILESCCCCC(NC(=O)O)(C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H35N2O3P/c1-5-6-22-31(30(2,3)4,33-29(35)36)28(34)27(23-32)37(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,33H,5-6,22H2,1-4H3,(H,35,36)
InChIKeySEWGZNJDVHZNNX-UHFFFAOYSA-N
XLogP5.49
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate
CID 90786220
3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
CID 101017061
[1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid
CID 87987989
2-hydroxyhexan-2-yl(phenyl)phosphinate
CID 18991839
2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile
CID 91061358
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 142700211
(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
CID 135193895
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile
CID 142700214
2-phenylhexan-2-ylurea
CID 121306915
3-butyl-3-phenylheptan-2-one
CID 11776692
2-amino-2-methyl-N-phenylhexanamide
CID 170712188
5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one
CID 13028093

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid?
The IUPAC name of [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid (CID 87987500) is [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid.
What is the SMILES notation for [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid?
The canonical SMILES for [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid is CCCCC(NC(=O)O)(C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid?
The InChIKey is SEWGZNJDVHZNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2O3P/c1-5-6-22-31(30(2,3)4,33-29(35)36)28(34)27(23-32)37(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,33H,5-6,22H2,1-4H3,(H,35,36).
What are the key properties of [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid?
[3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid has a molecular weight of 514.61 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid is sourced from PubChem (CID 87987500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).