methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate

C16H23NO3 — CID 42544367

IUPACmethyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate
SMILESCOC(=O)N[C@H](c1ccccc1)C(C)(C)C(=O)C(C)C
InChIInChI=1S/C16H23NO3/c1-11(2)14(18)16(3,4)13(17-15(19)20-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)/t13-/m1/s1
InChIKeyJYMRVVBXWDNNKU-CYBMUJFWSA-N
MW277.36 g/mol
LogP3.34
Rot. Bonds5

About methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate

methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate (PubChem CID 42544367) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate
PubChem CID42544367
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate
SMILESCOC(=O)N[C@H](c1ccccc1)C(C)(C)C(=O)C(C)C
InChIInChI=1S/C16H23NO3/c1-11(2)14(18)16(3,4)13(17-15(19)20-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)/t13-/m1/s1
InChIKeyJYMRVVBXWDNNKU-CYBMUJFWSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
CID 125457634
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 164938680
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenylpropyl]carbamate
CID 101158097

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate?
The IUPAC name of methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate (CID 42544367) is methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate is COC(=O)N[C@H](c1ccccc1)C(C)(C)C(=O)C(C)C.
What is the InChIKey of methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate?
The InChIKey is JYMRVVBXWDNNKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)14(18)16(3,4)13(17-15(19)20-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)/t13-/m1/s1.
What are the key properties of methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate?
methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate has a molecular weight of 277.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2,2,4-trimethyl-3-oxo-1-phenylpentyl]carbamate is sourced from PubChem (CID 42544367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).