methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate

C27H34N2O6 — CID 163365079

IUPACmethyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2(N3CC[C@@H](Oc4cccc(OC)c4)C3)CCOCC2)cc1
InChIInChI=1S/C27H34N2O6/c1-19(20-7-9-21(10-8-20)25(30)33-3)28-26(31)27(12-15-34-16-13-27)29-14-11-24(18-29)35-23-6-4-5-22(17-23)32-2/h4-10,17,19,24H,11-16,18H2,1-3H3,(H,28,31)/t19-,24+/m0/s1
InChIKeyWEMPVVVDNIYVPR-YADARESESA-N
MW482.58 g/mol
LogP3.36
Rot. Bonds8

About methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate (PubChem CID 163365079) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate
PubChem CID163365079
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Namemethyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2(N3CC[C@@H](Oc4cccc(OC)c4)C3)CCOCC2)cc1
InChIInChI=1S/C27H34N2O6/c1-19(20-7-9-21(10-8-20)25(30)33-3)28-26(31)27(12-15-34-16-13-27)29-14-11-24(18-29)35-23-6-4-5-22(17-23)32-2/h4-10,17,19,24H,11-16,18H2,1-3H3,(H,28,31)/t19-,24+/m0/s1
InChIKeyWEMPVVVDNIYVPR-YADARESESA-N
XLogP3.36
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 163365021
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-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365088
4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364948
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
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
methyl 4-[(1S)-1-[(3-aminooxolane-3-carbonyl)amino]ethyl]benzoate;hydrochloride
CID 163364958
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 115295221
methyl 4-[[4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl]methyl]benzoate
CID 24791164

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate (CID 163365079) is methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)C2(N3CC[C@@H](Oc4cccc(OC)c4)C3)CCOCC2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is WEMPVVVDNIYVPR-YADARESESA-N. The full InChI is InChI=1S/C27H34N2O6/c1-19(20-7-9-21(10-8-20)25(30)33-3)28-26(31)27(12-15-34-16-13-27)29-14-11-24(18-29)35-23-6-4-5-22(17-23)32-2/h4-10,17,19,24H,11-16,18H2,1-3H3,(H,28,31)/t19-,24+/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 482.58 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 163365079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).