benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate

C18H21NO4 — CID 171855346

IUPACbenzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
SMILESCc1cccc(C(O)C(O)CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H21NO4/c1-13-6-5-9-15(10-13)17(21)16(20)11-19-18(22)23-12-14-7-3-2-4-8-14/h2-10,16-17,20-21H,11-12H2,1H3,(H,19,22)
InChIKeyBERJVOGPOZQRSZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.32
Rot. Bonds6

About benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate (PubChem CID 171855346) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
PubChem CID171855346
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
SMILESCc1cccc(C(O)C(O)CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H21NO4/c1-13-6-5-9-15(10-13)17(21)16(20)11-19-18(22)23-12-14-7-3-2-4-8-14/h2-10,16-17,20-21H,11-12H2,1H3,(H,19,22)
InChIKeyBERJVOGPOZQRSZ-UHFFFAOYSA-N
XLogP2.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
benzyl N-[3-(3-anilinophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856903
benzyl N-[2,3-dihydroxy-3-(3-phenylmethoxyphenyl)propyl]carbamate
CID 171856933
benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855860
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856289
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856655
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
CID 171856533

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate (CID 171855346) is benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate is Cc1cccc(C(O)C(O)CNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate?
The InChIKey is BERJVOGPOZQRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13-6-5-9-15(10-13)17(21)16(20)11-19-18(22)23-12-14-7-3-2-4-8-14/h2-10,16-17,20-21H,11-12H2,1H3,(H,19,22).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate has a molecular weight of 315.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate is sourced from PubChem (CID 171855346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).