benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate

C20H21NO4 — CID 177423716

IUPACbenzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
SMILESCC(=O)[C@](C)(O)C/C(=N/C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-15(22)20(2,24)13-18(17-11-7-4-8-12-17)21-19(23)25-14-16-9-5-3-6-10-16/h3-12,24H,13-14H2,1-2H3/b21-18-/t20-/m1/s1
InChIKeyIKHUNYDRQYWXPZ-HWCXCKHPSA-N
MW339.39 g/mol
LogP3.54
Rot. Bonds6

About benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate

benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate (PubChem CID 177423716) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
PubChem CID177423716
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namebenzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
SMILESCC(=O)[C@](C)(O)C/C(=N/C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-15(22)20(2,24)13-18(17-11-7-4-8-12-17)21-19(23)25-14-16-9-5-3-6-10-16/h3-12,24H,13-14H2,1-2H3/b21-18-/t20-/m1/s1
InChIKeyIKHUNYDRQYWXPZ-HWCXCKHPSA-N
XLogP3.54
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(3-oxo-1-phenylpropylidene)carbamate
CID 90784447
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate
CID 58821215
ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate
CID 135055215
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate
CID 162604655
methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate
CID 91318831
benzyl acetate
CID 8785
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate (CID 177423716) is benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate is CC(=O)[C@](C)(O)C/C(=N/C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate?
The InChIKey is IKHUNYDRQYWXPZ-HWCXCKHPSA-N. The full InChI is InChI=1S/C20H21NO4/c1-15(22)20(2,24)13-18(17-11-7-4-8-12-17)21-19(23)25-14-16-9-5-3-6-10-16/h3-12,24H,13-14H2,1-2H3/b21-18-/t20-/m1/s1.
What are the key properties of benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate?
benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate has a molecular weight of 339.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate is sourced from PubChem (CID 177423716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).