[(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate

C12H17NO4 — CID 146173874

IUPAC[(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate
SMILESCOc1cc(OC)cc([C@H](C)COC(N)=O)c1
InChIInChI=1S/C12H17NO4/c1-8(7-17-12(13)14)9-4-10(15-2)6-11(5-9)16-3/h4-6,8H,7H2,1-3H3,(H2,13,14)/t8-/m1/s1
InChIKeyNCEFNCPKGFGOQI-MRVPVSSYSA-N
MW239.27 g/mol
LogP1.90
Rot. Bonds5

About [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate

[(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate (PubChem CID 146173874) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate.

Molecular Properties

Compound Name[(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate
PubChem CID146173874
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name[(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate
SMILESCOc1cc(OC)cc([C@H](C)COC(N)=O)c1
InChIInChI=1S/C12H17NO4/c1-8(7-17-12(13)14)9-4-10(15-2)6-11(5-9)16-3/h4-6,8H,7H2,1-3H3,(H2,13,14)/t8-/m1/s1
InChIKeyNCEFNCPKGFGOQI-MRVPVSSYSA-N
XLogP1.90
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059837
(3R)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059840
[(2R)-2-phenylpropyl] carbamate
CID 175384997
2-(3,5-dimethoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 54891131
1,3,5-trimethoxybenzene;urea
CID 174919725
2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 58785891
[(2S)-2-(4-bromophenyl)propyl] carbamate
CID 175558973
methyl 2-(butan-2-ylamino)-2-(3,5-dimethoxyphenyl)acetate
CID 61024922
2-(4-phenylphenyl)propyl carbamate
CID 66715133
[(2S)-2-(6-methoxynaphthalen-2-yl)propyl] 2-methylpropanoate
CID 141195522
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
3-[2-amino-1-(3,5-dimethoxyphenyl)ethoxy]butan-2-ol
CID 103377253

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate?
The IUPAC name of [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate (CID 146173874) is [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate.
What is the SMILES notation for [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate?
The canonical SMILES for [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate is COc1cc(OC)cc([C@H](C)COC(N)=O)c1.
What is the InChIKey of [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate?
The InChIKey is NCEFNCPKGFGOQI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(7-17-12(13)14)9-4-10(15-2)6-11(5-9)16-3/h4-6,8H,7H2,1-3H3,(H2,13,14)/t8-/m1/s1.
What are the key properties of [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate?
[(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate has a molecular weight of 239.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate is sourced from PubChem (CID 146173874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).