(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C16H26N2O5 — CID 663178

IUPAC(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(22)17-9-6-11(7-10-17)13(19)18-8-4-5-12(18)14(20)21/h11-12H,4-10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeySFPANDZRFRLKER-LBPRGKRZSA-N
MW326.39 g/mol
LogP1.71
Rot. Bonds2

About (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 663178) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID663178
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(22)17-9-6-11(7-10-17)13(19)18-8-4-5-12(18)14(20)21/h11-12H,4-10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeySFPANDZRFRLKER-LBPRGKRZSA-N
XLogP1.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)-
CID 85083
1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 268472
(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 688022
(2S,3S)-1-((tert-butoxy)carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 96134000
(R)-1-(1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 664954
1-((Tert-butoxy)carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 581834
1-((Tert-butoxy)carbonyl)-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 4059597
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid
CID 10911346
(1S,2S,5R)-3-((tert-butoxy)carbonyl)-3-azabicyclo(3.1.0)hexane-2-carboxylic acid
CID 16228665
1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 18672431
(4S)-1-(tert-Butoxycarbonyl)-4-methyl-L-proline
CID 26596883
(4R)-1-(tert-Butoxycarbonyl)-4-methyl-D-proline
CID 26599272

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 663178) is (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SFPANDZRFRLKER-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-16(2,3)23-15(22)17-9-6-11(7-10-17)13(19)18-8-4-5-12(18)14(20)21/h11-12H,4-10H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 663178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).