2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid

C18H25NO5 — CID 69333063

IUPAC2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid
SMILESCOC(C(=O)O)c1cccc([C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-10-6-9-14(19)12-7-5-8-13(11-12)15(23-4)16(20)21/h5,7-8,11,14-15H,6,9-10H2,1-4H3,(H,20,21)/t14-,15?/m0/s1
InChIKeyNXCMNODDQYTEOQ-MLCCFXAWSA-N
MW335.40 g/mol
LogP3.53
Rot. Bonds4

About 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid

2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid (PubChem CID 69333063) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid
PubChem CID69333063
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid
SMILESCOC(C(=O)O)c1cccc([C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-10-6-9-14(19)12-7-5-8-13(11-12)15(23-4)16(20)21/h5,7-8,11,14-15H,6,9-10H2,1-4H3,(H,20,21)/t14-,15?/m0/s1
InChIKeyNXCMNODDQYTEOQ-MLCCFXAWSA-N
XLogP3.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
4-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]phenyl]benzoic acid
CID 125003137
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid?
The IUPAC name of 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid (CID 69333063) is 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid is COC(C(=O)O)c1cccc([C@@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid?
The InChIKey is NXCMNODDQYTEOQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-10-6-9-14(19)12-7-5-8-13(11-12)15(23-4)16(20)21/h5,7-8,11,14-15H,6,9-10H2,1-4H3,(H,20,21)/t14-,15?/m0/s1.
What are the key properties of 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid?
2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid is sourced from PubChem (CID 69333063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).