trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid

C19H18FNO4 — CID 135349529

IUPACtrans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1cccc(F)c1)OCc1ccc([C@@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H18FNO4/c20-15-3-1-2-13(8-15)10-21-19(24)25-11-12-4-6-14(7-5-12)16-9-17(16)18(22)23/h1-8,16-17H,9-11H2,(H,21,24)(H,22,23)/t16-,17+/m0/s1
InChIKeyGCJWDTHOUBPGAF-DLBZAZTESA-N
MW343.35 g/mol
LogP3.44
Rot. Bonds6

About trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 135349529) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID135349529
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Nametrans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1cccc(F)c1)OCc1ccc([C@@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H18FNO4/c20-15-3-1-2-13(8-15)10-21-19(24)25-11-12-4-6-14(7-5-12)16-9-17(16)18(22)23/h1-8,16-17H,9-11H2,(H,21,24)(H,22,23)/t16-,17+/m0/s1
InChIKeyGCJWDTHOUBPGAF-DLBZAZTESA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[3-[(3-fluorophenyl)methylamino]cyclobutyl]carbamate
CID 103392944
3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 142193214
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
3-[[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 32637303
benzyl N-[(3-formamidophenyl)methyl]carbamate
CID 86609841
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184452
benzyl N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamate
CID 101435256

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid (CID 135349529) is trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid is O=C(NCc1cccc(F)c1)OCc1ccc([C@@H]2C[C@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GCJWDTHOUBPGAF-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18FNO4/c20-15-3-1-2-13(8-15)10-21-19(24)25-11-12-4-6-14(7-5-12)16-9-17(16)18(22)23/h1-8,16-17H,9-11H2,(H,21,24)(H,22,23)/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 135349529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).