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

C16H27NO5 — CID 103719547

IUPAC3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CCCCC2O)C1
InChIInChI=1S/C16H27NO5/c1-15(2,3)22-14(21)17-9-8-16(10-17,13(19)20)11-6-4-5-7-12(11)18/h11-12,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyZYEJPMKLMSCQGG-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.25
Rot. Bonds2

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

3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 103719547) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID103719547
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CCCCC2O)C1
InChIInChI=1S/C16H27NO5/c1-15(2,3)22-14(21)17-9-8-16(10-17,13(19)20)11-6-4-5-7-12(11)18/h11-12,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyZYEJPMKLMSCQGG-UHFFFAOYSA-N
XLogP2.25
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719544
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
(4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid
CID 138109764
tert-butyl 6-hydroxy-2-azaspiro[4.5]decane-2-carboxylate
CID 135395733
(4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride
CID 163335439
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
tert-butyl (5S,9S)-9-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 124555987
3-cyclobutyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 84715377
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 8-cyclohexyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 68969463
tert-butyl (5R,7S,8R)-8-hydroxy-7-methyl-2-azaspiro[4.5]decane-2-carboxylate
CID 163396496

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 103719547) is 3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CCCCC2O)C1.
What is the InChIKey of 3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZYEJPMKLMSCQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-15(2,3)22-14(21)17-9-8-16(10-17,13(19)20)11-6-4-5-7-12(11)18/h11-12,18H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 313.39 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103719547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).