(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid

C14H18FNO3 — CID 175661269

IUPAC(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ccc(F)cc2)[C@@H](O)CC1
InChIInChI=1S/C14H18FNO3/c15-10-3-5-11(6-4-10)16-12-7-1-9(14(18)19)2-8-13(12)17/h3-6,9,12-13,16-17H,1-2,7-8H2,(H,18,19)/t9-,12+,13+/m1/s1
InChIKeyPKEJRPDRKMGZDO-ICCXJUOJSA-N
MW267.30 g/mol
LogP2.24
Rot. Bonds3

About (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid

(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid (PubChem CID 175661269) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid
PubChem CID175661269
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ccc(F)cc2)[C@@H](O)CC1
InChIInChI=1S/C14H18FNO3/c15-10-3-5-11(6-4-10)16-12-7-1-9(14(18)19)2-8-13(12)17/h3-6,9,12-13,16-17H,1-2,7-8H2,(H,18,19)/t9-,12+,13+/m1/s1
InChIKeyPKEJRPDRKMGZDO-ICCXJUOJSA-N
XLogP2.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-(4-fluoroanilino)cyclobutan-1-ol
CID 131701479
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
4-[[(1R,2R)-2-hydroxycyclobutyl]amino]phenol
CID 131701513
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
4-[bis(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674116
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid
CID 110161278
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
2-(4-fluoroanilino)piperidine-1-carboxylic acid
CID 90887307
methyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 71117303
cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 71117304
(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636498
3-(4-fluorobenzoyl)cyclopentane-1-carboxylic acid
CID 53436277

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid?
The IUPAC name of (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid (CID 175661269) is (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid.
What is the SMILES notation for (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid?
The canonical SMILES for (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](Nc2ccc(F)cc2)[C@@H](O)CC1.
What is the InChIKey of (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid?
The InChIKey is PKEJRPDRKMGZDO-ICCXJUOJSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-10-3-5-11(6-4-10)16-12-7-1-9(14(18)19)2-8-13(12)17/h3-6,9,12-13,16-17H,1-2,7-8H2,(H,18,19)/t9-,12+,13+/m1/s1.
What are the key properties of (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid?
(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptane-1-carboxylic acid is sourced from PubChem (CID 175661269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).