4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride

C25H31ClN2O5 — CID 163365088

IUPAC4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)C1(N2CC[C@@H](Oc3ccccc3)C2)CCOCC1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C25H30N2O5.ClH/c1-18(19-7-9-20(10-8-19)23(28)29)26-24(30)25(12-15-31-16-13-25)27-14-11-22(17-27)32-21-5-3-2-4-6-21;/h2-10,18,22H,11-17H2,1H3,(H,26,30)(H,28,29);1H/t18-,22+;/m0./s1
InChIKeyJUTICWAYBLLEKV-VNJAQMQMSA-N
MW474.99 g/mol
LogP3.69
Rot. Bonds7

About 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride

4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride (PubChem CID 163365088) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
PubChem CID163365088
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Name4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)C1(N2CC[C@@H](Oc3ccccc3)C2)CCOCC1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C25H30N2O5.ClH/c1-18(19-7-9-20(10-8-19)23(28)29)26-24(30)25(12-15-31-16-13-25)27-14-11-22(17-27)32-21-5-3-2-4-6-21;/h2-10,18,22H,11-17H2,1H3,(H,26,30)(H,28,29);1H/t18-,22+;/m0./s1
InChIKeyJUTICWAYBLLEKV-VNJAQMQMSA-N
XLogP3.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365184
4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364948
4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364909
methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate
CID 163365079
N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 174186354
N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 163364973
methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 163365021
4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 174186478
4-[(1S)-1-[methyl-[2-oxo-2-[4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxan-4-yl]ethyl]amino]ethyl]benzamide
CID 163364923
4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 156717340
3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 90301797
4-amino-N-[(1R)-1-phenylethyl]oxane-4-carboxamide
CID 113280798

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride (CID 163365088) is 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride is C[C@H](NC(=O)C1(N2CC[C@@H](Oc3ccccc3)C2)CCOCC1)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The InChIKey is JUTICWAYBLLEKV-VNJAQMQMSA-N. The full InChI is InChI=1S/C25H30N2O5.ClH/c1-18(19-7-9-20(10-8-19)23(28)29)26-24(30)25(12-15-31-16-13-25)27-14-11-22(17-27)32-21-5-3-2-4-6-21;/h2-10,18,22H,11-17H2,1H3,(H,26,30)(H,28,29);1H/t18-,22+;/m0./s1.
What are the key properties of 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride has a molecular weight of 474.99 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 163365088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).