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

C16H29NO5 — CID 104930689

IUPAC3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC(O)(CC)CC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO5/c1-6-16(21,7-2)10-15(12(18)19)8-9-17(11-15)13(20)22-14(3,4)5/h21H,6-11H2,1-5H3,(H,18,19)
InChIKeyRWINHGRPPRQIOR-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.64
Rot. Bonds5

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

3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 104930689) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID104930689
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC(O)(CC)CC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO5/c1-6-16(21,7-2)10-15(12(18)19)8-9-17(11-15)13(20)22-14(3,4)5/h21H,6-11H2,1-5H3,(H,18,19)
InChIKeyRWINHGRPPRQIOR-UHFFFAOYSA-N
XLogP2.64
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 79422861
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039
3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79425073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxylic acid
CID 103719540
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 63132149
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
4-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061045

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 104930689) is 3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CCC(O)(CC)CC1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RWINHGRPPRQIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-6-16(21,7-2)10-15(12(18)19)8-9-17(11-15)13(20)22-14(3,4)5/h21H,6-11H2,1-5H3,(H,18,19).
What are the key properties of 3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104930689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).