benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate

C19H20FNO5 — CID 171856245

IUPACbenzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(=O)c1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C19H20FNO5/c1-12(22)15-9-14(7-8-16(15)20)18(24)17(23)10-21-19(25)26-11-13-5-3-2-4-6-13/h2-9,17-18,23-24H,10-11H2,1H3,(H,21,25)
InChIKeyQHCROKYXPDDVTO-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.35
Rot. Bonds7

About benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171856245) has the molecular formula C19H20FNO5 and a molecular weight of 361.37 g/mol. Its IUPAC name is benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171856245
Molecular FormulaC19H20FNO5
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Namebenzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(=O)c1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C19H20FNO5/c1-12(22)15-9-14(7-8-16(15)20)18(24)17(23)10-21-19(25)26-11-13-5-3-2-4-6-13/h2-9,17-18,23-24H,10-11H2,1H3,(H,21,25)
InChIKeyQHCROKYXPDDVTO-UHFFFAOYSA-N
XLogP2.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[3-(4-fluoro-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855820
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
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
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
CID 171856533
benzyl N-[3-(3-anilinophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856903
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate (CID 171856245) is benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate is CC(=O)c1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1F.
What is the InChIKey of benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is QHCROKYXPDDVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5/c1-12(22)15-9-14(7-8-16(15)20)18(24)17(23)10-21-19(25)26-11-13-5-3-2-4-6-13/h2-9,17-18,23-24H,10-11H2,1H3,(H,21,25).
What are the key properties of benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 361.37 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).