benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate

C19H21F2NO4 — CID 171888276

IUPACbenzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1c(C(O)C(O)CCNC(=O)OCc2ccccc2)ccc(F)c1F
InChIInChI=1S/C19H21F2NO4/c1-12-14(7-8-15(20)17(12)21)18(24)16(23)9-10-22-19(25)26-11-13-5-3-2-4-6-13/h2-8,16,18,23-24H,9-11H2,1H3,(H,22,25)
InChIKeyBVVHDBXVRYVXRI-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.98
Rot. Bonds7

About benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888276) has the molecular formula C19H21F2NO4 and a molecular weight of 365.38 g/mol. Its IUPAC name is benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888276
Molecular FormulaC19H21F2NO4
Molecular Weight365.38 g/mol
Exact Mass365.14
IUPAC Namebenzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1c(C(O)C(O)CCNC(=O)OCc2ccccc2)ccc(F)c1F
InChIInChI=1S/C19H21F2NO4/c1-12-14(7-8-15(20)17(12)21)18(24)16(23)9-10-22-19(25)26-11-13-5-3-2-4-6-13/h2-8,16,18,23-24H,9-11H2,1H3,(H,22,25)
InChIKeyBVVHDBXVRYVXRI-UHFFFAOYSA-N
XLogP2.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
benzyl N-[4-(3-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888136
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855742

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171888276) is benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate is Cc1c(C(O)C(O)CCNC(=O)OCc2ccccc2)ccc(F)c1F.
What is the InChIKey of benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is BVVHDBXVRYVXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO4/c1-12-14(7-8-15(20)17(12)21)18(24)16(23)9-10-22-19(25)26-11-13-5-3-2-4-6-13/h2-8,16,18,23-24H,9-11H2,1H3,(H,22,25).
What are the key properties of benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 365.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).