3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C18H31NO4 — CID 103719544

IUPAC3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1CCC(C2(C(=O)O)CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H31NO4/c1-5-13-6-8-14(9-7-13)18(15(20)21)10-11-19(12-18)16(22)23-17(2,3)4/h13-14H,5-12H2,1-4H3,(H,20,21)
InChIKeyAGWNLKHSAKNFAL-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.91
Rot. Bonds3

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

3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 103719544) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID103719544
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1CCC(C2(C(=O)O)CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H31NO4/c1-5-13-6-8-14(9-7-13)18(15(20)21)10-11-19(12-18)16(22)23-17(2,3)4/h13-14H,5-12H2,1-4H3,(H,20,21)
InChIKeyAGWNLKHSAKNFAL-UHFFFAOYSA-N
XLogP3.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719547
3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79425073
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
4-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061045
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
1-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]piperidin-4-yl]cyclopropane-1-carboxylic acid
CID 175130528
(3S)-3-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97159085
tert-butyl (3S)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 135329993
tert-butyl (3R)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 140909090
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
CID 58017286

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 103719544) is 3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CCC1CCC(C2(C(=O)O)CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of 3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AGWNLKHSAKNFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-5-13-6-8-14(9-7-13)18(15(20)21)10-11-19(12-18)16(22)23-17(2,3)4/h13-14H,5-12H2,1-4H3,(H,20,21).
What are the key properties of 3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103719544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).