(2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H29NO5 — CID 118089287

IUPAC(2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CCC([C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C(=O)O)CC1
InChIInChI=1S/C17H29NO5/c1-17(2,3)23-16(21)18-10-9-13(14(18)15(19)20)11-5-7-12(22-4)8-6-11/h11-14H,5-10H2,1-4H3,(H,19,20)/t11?,12?,13-,14-/m1/s1
InChIKeyVREGHAZHXBQZAQ-NWINJMCUSA-N
MW327.42 g/mol
LogP2.90
Rot. Bonds3

About (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 118089287) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID118089287
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name(2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CCC([C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C(=O)O)CC1
InChIInChI=1S/C17H29NO5/c1-17(2,3)23-16(21)18-10-9-13(14(18)15(19)20)11-5-7-12(22-4)8-6-11/h11-14H,5-10H2,1-4H3,(H,19,20)/t11?,12?,13-,14-/m1/s1
InChIKeyVREGHAZHXBQZAQ-NWINJMCUSA-N
XLogP2.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 118089287) is (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COC1CCC([C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C(=O)O)CC1.
What is the InChIKey of (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VREGHAZHXBQZAQ-NWINJMCUSA-N. The full InChI is InChI=1S/C17H29NO5/c1-17(2,3)23-16(21)18-10-9-13(14(18)15(19)20)11-5-7-12(22-4)8-6-11/h11-14H,5-10H2,1-4H3,(H,19,20)/t11?,12?,13-,14-/m1/s1.
What are the key properties of (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118089287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).