benzyl N-(3,4-dihydroxybutyl)carbamate

C12H17NO4 — CID 66736526

IUPACbenzyl N-(3,4-dihydroxybutyl)carbamate
SMILESO=C(NCCC(O)CO)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c14-8-11(15)6-7-13-12(16)17-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2,(H,13,16)
InChIKeyPTQUXYVTTVBQJJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.66
Rot. Bonds6

About benzyl N-(3,4-dihydroxybutyl)carbamate

benzyl N-(3,4-dihydroxybutyl)carbamate (PubChem CID 66736526) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is benzyl N-(3,4-dihydroxybutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,4-dihydroxybutyl)carbamate
PubChem CID66736526
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namebenzyl N-(3,4-dihydroxybutyl)carbamate
SMILESO=C(NCCC(O)CO)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c14-8-11(15)6-7-13-12(16)17-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2,(H,13,16)
InChIKeyPTQUXYVTTVBQJJ-UHFFFAOYSA-N
XLogP0.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(3R)-3-hydroxy-5-oxopentyl]carbamate
CID 153495639
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 125117230
benzyl N-[(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]butyl]carbamate
CID 70035125
benzyl N-[(3R,4S)-3,4,6-trihydroxy-5-oxohexyl]carbamate
CID 15953376
benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
CID 11042699
benzyl 2-amino-3-hydroxy-5-(phenylmethoxycarbonylamino)pentanoate;hydrochloride
CID 14037134
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,4-dihydroxybutyl)carbamate?
The IUPAC name of benzyl N-(3,4-dihydroxybutyl)carbamate (CID 66736526) is benzyl N-(3,4-dihydroxybutyl)carbamate.
What is the SMILES notation for benzyl N-(3,4-dihydroxybutyl)carbamate?
The canonical SMILES for benzyl N-(3,4-dihydroxybutyl)carbamate is O=C(NCCC(O)CO)OCc1ccccc1.
What is the InChIKey of benzyl N-(3,4-dihydroxybutyl)carbamate?
The InChIKey is PTQUXYVTTVBQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-8-11(15)6-7-13-12(16)17-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2,(H,13,16).
What are the key properties of benzyl N-(3,4-dihydroxybutyl)carbamate?
benzyl N-(3,4-dihydroxybutyl)carbamate has a molecular weight of 239.27 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,4-dihydroxybutyl)carbamate is sourced from PubChem (CID 66736526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).