methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate

C10H17NO3S — CID 158475733

IUPACmethyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C(C)SC)C1CC1
InChIInChI=1S/C10H17NO3S/c1-6(15-3)9(12)8(7-4-5-7)11-10(13)14-2/h6-8H,4-5H2,1-3H3,(H,11,13)/t6?,8-/m0/s1
InChIKeyHGXFOINZWBCKQP-XDKWHASVSA-N
MW231.32 g/mol
LogP1.44
Rot. Bonds5

About methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate

methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate (PubChem CID 158475733) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate
PubChem CID158475733
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Namemethyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C(C)SC)C1CC1
InChIInChI=1S/C10H17NO3S/c1-6(15-3)9(12)8(7-4-5-7)11-10(13)14-2/h6-8H,4-5H2,1-3H3,(H,11,13)/t6?,8-/m0/s1
InChIKeyHGXFOINZWBCKQP-XDKWHASVSA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl N-(1-cyclopropyl-2-oxopropyl)carbamate
CID 143630049
methyl N-[(1R)-3-methyl-1-(oxan-4-yl)-2-oxobutyl]carbamate
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methyl N-(1-cyclopropyl-2-methylbut-2-enyl)carbamate
CID 118066650
methyl N-[(1S)-1-cyclopropyl-2-oxo-2-pyrrolidin-1-ylethyl]carbamate
CID 126658283
methyl N-(1-cyclopropyl-2-hydroxypropyl)carbamate
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methyl N-[(1S)-1-cyclohexyl-4-methyl-2-oxopentyl]carbamate
CID 161131718
S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate
CID 123667070
N-(1-cyclopropyl-3-methyl-2-oxobutyl)acetamide
CID 76825713
methyl N-[2-amino-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123481327
methyl N-(1-cyclohexyl-2-oxo-2-pyrrol-1-ylethyl)carbamate
CID 141363764
methyl N-[1-cyclopentyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68574299
methyl N-[(1R)-1-phosphanylethyl]carbamate
CID 122592062

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate (CID 158475733) is methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate is COC(=O)N[C@H](C(=O)C(C)SC)C1CC1.
What is the InChIKey of methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate?
The InChIKey is HGXFOINZWBCKQP-XDKWHASVSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-6(15-3)9(12)8(7-4-5-7)11-10(13)14-2/h6-8H,4-5H2,1-3H3,(H,11,13)/t6?,8-/m0/s1.
What are the key properties of methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate?
methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate has a molecular weight of 231.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate is sourced from PubChem (CID 158475733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).