2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride

C24H30ClNO5 — CID 169246002

IUPAC2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2)cccc1OC1CCCC1
InChIInChI=1S/C24H29NO5.ClH/c26-24(27)23-21(11-6-12-22(23)30-19-9-4-5-10-19)29-16-18-13-20(14-25-18)28-15-17-7-2-1-3-8-17;/h1-3,6-8,11-12,18-20,25H,4-5,9-10,13-16H2,(H,26,27);1H/t18-,20+;/m1./s1
InChIKeyYJMUIDGVCHNYHC-VDWUQFQWSA-N
MW447.96 g/mol
LogP4.45
Rot. Bonds9

About 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride

2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride (PubChem CID 169246002) has the molecular formula C24H30ClNO5 and a molecular weight of 447.96 g/mol. Its IUPAC name is 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride
PubChem CID169246002
Molecular FormulaC24H30ClNO5
Molecular Weight447.96 g/mol
Exact Mass447.18
IUPAC Name2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2)cccc1OC1CCCC1
InChIInChI=1S/C24H29NO5.ClH/c26-24(27)23-21(11-6-12-22(23)30-19-9-4-5-10-19)29-16-18-13-20(14-25-18)28-15-17-7-2-1-3-8-17;/h1-3,6-8,11-12,18-20,25H,4-5,9-10,13-16H2,(H,26,27);1H/t18-,20+;/m1./s1
InChIKeyYJMUIDGVCHNYHC-VDWUQFQWSA-N
XLogP4.45
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride with MolForge

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Related Compounds

(2R,4R)-2-ethyl-4-phenylmethoxypyrrolidine
CID 71204325
trans-(1R,3R)-3-phenylmethoxycyclohexan-1-ol
CID 14172790
(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
azane;cyclopentyloxymethylbenzene
CID 69411306
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959
4-methoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 22001421
methylcyclobutane;4-phenylmethoxypyrrolidine-2-carbonitrile
CID 155739038
4-phenylmethoxy-2-propan-2-ylpyrrolidine
CID 23588974
3-(3-phenylmethoxycyclohexyl)propanoic acid
CID 115049002
benzyl (3S,5S)-5-(methoxymethyl)pyrrolidine-3-carboxylate
CID 71148549
2-cyclohexyloxy-6-nitrobenzoic acid
CID 107341200

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride?
The IUPAC name of 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride (CID 169246002) is 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride?
The canonical SMILES for 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride is Cl.O=C(O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2)cccc1OC1CCCC1.
What is the InChIKey of 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride?
The InChIKey is YJMUIDGVCHNYHC-VDWUQFQWSA-N. The full InChI is InChI=1S/C24H29NO5.ClH/c26-24(27)23-21(11-6-12-22(23)30-19-9-4-5-10-19)29-16-18-13-20(14-25-18)28-15-17-7-2-1-3-8-17;/h1-3,6-8,11-12,18-20,25H,4-5,9-10,13-16H2,(H,26,27);1H/t18-,20+;/m1./s1.
What are the key properties of 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride?
2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride has a molecular weight of 447.96 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-6-[[(2R,4S)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 169246002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).