2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid

C17H23NO4 — CID 42544072

IUPAC2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@](CC(=O)O)(c2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-9-17(12-18,11-14(19)20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyBQZNDFIYDIEHDB-KRWDZBQOSA-N
MW305.37 g/mol
LogP3.04
Rot. Bonds3

About 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid

2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid (PubChem CID 42544072) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
PubChem CID42544072
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@](CC(=O)O)(c2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-9-17(12-18,11-14(19)20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyBQZNDFIYDIEHDB-KRWDZBQOSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
CID 168707955
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
CID 138039778
tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate
CID 163275627
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 4891661
(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 7665210

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid (CID 42544072) is 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC[C@@](CC(=O)O)(c2ccccc2)C1.
What is the InChIKey of 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid?
The InChIKey is BQZNDFIYDIEHDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-9-17(12-18,11-14(19)20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)/t17-/m0/s1.
What are the key properties of 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid?
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid has a molecular weight of 305.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 42544072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).