butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate

C12H23NO3 — CID 175766081

IUPACbutyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate
SMILESCCCCOC(=O)N[C@@H](C)C1(O)CCCC1
InChIInChI=1S/C12H23NO3/c1-3-4-9-16-11(14)13-10(2)12(15)7-5-6-8-12/h10,15H,3-9H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyQHWXMPYHNNGJMZ-JTQLQIEISA-N
MW229.32 g/mol
LogP2.21
Rot. Bonds5

About butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate

butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate (PubChem CID 175766081) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate
PubChem CID175766081
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namebutyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate
SMILESCCCCOC(=O)N[C@@H](C)C1(O)CCCC1
InChIInChI=1S/C12H23NO3/c1-3-4-9-16-11(14)13-10(2)12(15)7-5-6-8-12/h10,15H,3-9H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyQHWXMPYHNNGJMZ-JTQLQIEISA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl N-(1-aminoethyl)carbamate
CID 87930052
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
butyl N-(1-iodopropan-2-yl)carbamate
CID 54517423
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
butyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 151488236
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
butyl N-(1-formylcyclopentyl)carbamate
CID 87815678
decyl 1-(butoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728459
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate
CID 87984973
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168

Frequently Asked Questions

What is the IUPAC name of butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate?
The IUPAC name of butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate (CID 175766081) is butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate.
What is the SMILES notation for butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate?
The canonical SMILES for butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate is CCCCOC(=O)N[C@@H](C)C1(O)CCCC1.
What is the InChIKey of butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate?
The InChIKey is QHWXMPYHNNGJMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-4-9-16-11(14)13-10(2)12(15)7-5-6-8-12/h10,15H,3-9H2,1-2H3,(H,13,14)/t10-/m0/s1.
What are the key properties of butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate?
butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1S)-1-(1-hydroxycyclopentyl)ethyl]carbamate is sourced from PubChem (CID 175766081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).