[(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate

C20H23NO7 — CID 23948849

IUPAC[(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)O[C@@H](CCCO)c1ccc(OCCO)cc1
InChIInChI=1S/C20H23NO7/c22-9-1-2-17(14-3-6-16(7-4-14)25-11-10-23)28-20(24)21-15-5-8-18-19(12-15)27-13-26-18/h3-8,12,17,22-23H,1-2,9-11,13H2,(H,21,24)/t17-/m0/s1
InChIKeyRBSHAVIWRKDPJG-KRWDZBQOSA-N
MW389.40 g/mol
LogP2.85
Rot. Bonds9

About [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate

[(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23948849) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name[(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID23948849
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)O[C@@H](CCCO)c1ccc(OCCO)cc1
InChIInChI=1S/C20H23NO7/c22-9-1-2-17(14-3-6-16(7-4-14)25-11-10-23)28-20(24)21-15-5-8-18-19(12-15)27-13-26-18/h3-8,12,17,22-23H,1-2,9-11,13H2,(H,21,24)/t17-/m0/s1
InChIKeyRBSHAVIWRKDPJG-KRWDZBQOSA-N
XLogP2.85
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-phenylcarbamate
CID 23808265
[(4S)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23892710
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23836890
[(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920953
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865139
[(E,1S,2S)-7-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892887
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
[(E,1S,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920925
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
[(E,1R,2R)-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23976842
[(1R)-4-hydroxy-1-(4-hydroxyphenyl)butyl] N-phenylcarbamate
CID 23836660
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[2-(4-chlorophenoxy)ethyl]-methylazanium
CID 9252392

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23948849) is [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate is O=C(Nc1ccc2c(c1)OCO2)O[C@@H](CCCO)c1ccc(OCCO)cc1.
What is the InChIKey of [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is RBSHAVIWRKDPJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO7/c22-9-1-2-17(14-3-6-16(7-4-14)25-11-10-23)28-20(24)21-15-5-8-18-19(12-15)27-13-26-18/h3-8,12,17,22-23H,1-2,9-11,13H2,(H,21,24)/t17-/m0/s1.
What are the key properties of [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate?
[(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 389.40 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23948849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).