butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate

C8H15NO4 — CID 174370782

IUPACbutyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@H](C=O)CO
InChIInChI=1S/C8H15NO4/c1-2-3-4-13-8(12)9-7(5-10)6-11/h5,7,11H,2-4,6H2,1H3,(H,9,12)/t7-/m1/s1
InChIKeyLMXCHIOKAFIXOT-SSDOTTSWSA-N
MW189.21 g/mol
LogP0.07
Rot. Bonds6

About butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate

butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate (PubChem CID 174370782) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
PubChem CID174370782
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namebutyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@H](C=O)CO
InChIInChI=1S/C8H15NO4/c1-2-3-4-13-8(12)9-7(5-10)6-11/h5,7,11H,2-4,6H2,1H3,(H,9,12)/t7-/m1/s1
InChIKeyLMXCHIOKAFIXOT-SSDOTTSWSA-N
XLogP0.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
butyl N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]carbamate
CID 88937334
butyl N-(1-aminoethyl)carbamate
CID 87930052
butyl N-(1-naphthalen-2-yl-3-oxopropan-2-yl)carbamate
CID 151598616
hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 87268083
dodecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 87268278
butyl N-(1-iodopropan-2-yl)carbamate
CID 54517423
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
hexyl N-formylcarbamate
CID 175274354
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 163133686
butyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 151488236

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate?
The IUPAC name of butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate (CID 174370782) is butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate is CCCCOC(=O)N[C@H](C=O)CO.
What is the InChIKey of butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate?
The InChIKey is LMXCHIOKAFIXOT-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15NO4/c1-2-3-4-13-8(12)9-7(5-10)6-11/h5,7,11H,2-4,6H2,1H3,(H,9,12)/t7-/m1/s1.
What are the key properties of butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate?
butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate has a molecular weight of 189.21 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 174370782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).