methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate

C16H21NO4 — CID 57294781

IUPACmethyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(C)C)C(O)C1C(=O)C1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-9(2)13(17-16(20)21-3)15(19)12-11(14(12)18)10-7-5-4-6-8-10/h4-9,11-13,15,19H,1-3H3,(H,17,20)/t11?,12?,13-,15?/m0/s1
InChIKeyQIRZVFDKAHAWGG-WRSKWOSUSA-N
MW291.35 g/mol
LogP1.71
Rot. Bonds5

About methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate

methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate (PubChem CID 57294781) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate
PubChem CID57294781
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(C)C)C(O)C1C(=O)C1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-9(2)13(17-16(20)21-3)15(19)12-11(14(12)18)10-7-5-4-6-8-10/h4-9,11-13,15,19H,1-3H3,(H,17,20)/t11?,12?,13-,15?/m0/s1
InChIKeyQIRZVFDKAHAWGG-WRSKWOSUSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 56634715
N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 56618388
methyl 3-(methoxycarbonylamino)-4-methyl-2-phenylpentanoate
CID 13248569
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135065775
methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 164938680
methyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 766450
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
CID 102537977
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate
CID 129386150

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate (CID 57294781) is methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate is COC(=O)N[C@@H](C(C)C)C(O)C1C(=O)C1c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate?
The InChIKey is QIRZVFDKAHAWGG-WRSKWOSUSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9(2)13(17-16(20)21-3)15(19)12-11(14(12)18)10-7-5-4-6-8-10/h4-9,11-13,15,19H,1-3H3,(H,17,20)/t11?,12?,13-,15?/m0/s1.
What are the key properties of methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate?
methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]carbamate is sourced from PubChem (CID 57294781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).