benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate

C20H25NO7 — CID 171856816

IUPACbenzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
SMILESCOc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H25NO7/c1-25-16-9-14(10-17(26-2)19(16)27-3)18(23)15(22)11-21-20(24)28-12-13-7-5-4-6-8-13/h4-10,15,18,22-23H,11-12H2,1-3H3,(H,21,24)
InChIKeySZCIWVDDGFYIHB-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.03
Rot. Bonds9

About benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate (PubChem CID 171856816) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
PubChem CID171856816
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
SMILESCOc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H25NO7/c1-25-16-9-14(10-17(26-2)19(16)27-3)18(23)15(22)11-21-20(24)28-12-13-7-5-4-6-8-13/h4-10,15,18,22-23H,11-12H2,1-3H3,(H,21,24)
InChIKeySZCIWVDDGFYIHB-UHFFFAOYSA-N
XLogP2.03
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
CID 171856533
benzyl N-[3-(4-fluoro-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855820
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857086
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857238
benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855860

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate (CID 171856816) is benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate is COc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate?
The InChIKey is SZCIWVDDGFYIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c1-25-16-9-14(10-17(26-2)19(16)27-3)18(23)15(22)11-21-20(24)28-12-13-7-5-4-6-8-13/h4-10,15,18,22-23H,11-12H2,1-3H3,(H,21,24).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate has a molecular weight of 391.42 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate is sourced from PubChem (CID 171856816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).