(2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid

C31H45N3O6 — CID 90268775

IUPAC(2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC[C@@H]1CCC[C@@H](N2[C@@H]3CCC[C@H]2CC(N(C(=O)N2CCC[C@@H]2C(=O)O)c2cccc(OCC(=O)O)c2)C3)C1
InChIInChI=1S/C31H45N3O6/c1-2-7-21-8-3-9-22(16-21)33-23-10-4-11-24(33)18-26(17-23)34(31(39)32-15-6-14-28(32)30(37)38)25-12-5-13-27(19-25)40-20-29(35)36/h5,12-13,19,21-24,26,28H,2-4,6-11,14-18,20H2,1H3,(H,35,36)(H,37,38)/t21-,22-,23-,24+,26?,28-/m1/s1
InChIKeyVQZFXQZXBWWUNX-ZZTQDBEJSA-N
MW555.72 g/mol
LogP5.37
Rot. Bonds9

About (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90268775) has the molecular formula C31H45N3O6 and a molecular weight of 555.72 g/mol. Its IUPAC name is (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID90268775
Molecular FormulaC31H45N3O6
Molecular Weight555.72 g/mol
Exact Mass555.33
IUPAC Name(2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC[C@@H]1CCC[C@@H](N2[C@@H]3CCC[C@H]2CC(N(C(=O)N2CCC[C@@H]2C(=O)O)c2cccc(OCC(=O)O)c2)C3)C1
InChIInChI=1S/C31H45N3O6/c1-2-7-21-8-3-9-22(16-21)33-23-10-4-11-24(33)18-26(17-23)34(31(39)32-15-6-14-28(32)30(37)38)25-12-5-13-27(19-25)40-20-29(35)36/h5,12-13,19,21-24,26,28H,2-4,6-11,14-18,20H2,1H3,(H,35,36)(H,37,38)/t21-,22-,23-,24+,26?,28-/m1/s1
InChIKeyVQZFXQZXBWWUNX-ZZTQDBEJSA-N
XLogP5.37
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

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CID 62001735
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CID 28510403
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
(2R)-1-[2-(3-acetylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370741
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 144657565
(2S)-1-[phenyl(piperidin-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90268843
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
2-[3-(2-methylazetidin-1-yl)phenoxy]acetic acid
CID 79695787

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 90268775) is (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid is CCC[C@@H]1CCC[C@@H](N2[C@@H]3CCC[C@H]2CC(N(C(=O)N2CCC[C@@H]2C(=O)O)c2cccc(OCC(=O)O)c2)C3)C1.
What is the InChIKey of (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VQZFXQZXBWWUNX-ZZTQDBEJSA-N. The full InChI is InChI=1S/C31H45N3O6/c1-2-7-21-8-3-9-22(16-21)33-23-10-4-11-24(33)18-26(17-23)34(31(39)32-15-6-14-28(32)30(37)38)25-12-5-13-27(19-25)40-20-29(35)36/h5,12-13,19,21-24,26,28H,2-4,6-11,14-18,20H2,1H3,(H,35,36)(H,37,38)/t21-,22-,23-,24+,26?,28-/m1/s1.
What are the key properties of (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 555.72 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-(carboxymethoxy)phenyl]-[(1R,5S)-9-[(1R,3R)-3-propylcyclohexyl]-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90268775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).