(3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid

C14H25N2O3+ — CID 68754483

IUPAC(3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCC[C@H](N2CCCC2=O)C1
InChIInChI=1S/C14H24N2O3/c1-14(2,3)16(13(18)19)9-5-6-11(10-16)15-8-4-7-12(15)17/h11H,4-10H2,1-3H3/p+1/t11-,16?/m0/s1
InChIKeyCPMFTMBEZCORQB-CHPOKUKFSA-O
MW269.36 g/mol
LogP2.06
Rot. Bonds1

About (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid

(3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid (PubChem CID 68754483) has the molecular formula C14H25N2O3+ and a molecular weight of 269.36 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid
PubChem CID68754483
Molecular FormulaC14H25N2O3+
Molecular Weight269.36 g/mol
Exact Mass269.19
IUPAC Name(3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCC[C@H](N2CCCC2=O)C1
InChIInChI=1S/C14H24N2O3/c1-14(2,3)16(13(18)19)9-5-6-11(10-16)15-8-4-7-12(15)17/h11H,4-10H2,1-3H3/p+1/t11-,16?/m0/s1
InChIKeyCPMFTMBEZCORQB-CHPOKUKFSA-O
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclodecylpyrrolidin-2-one
CID 138507623
azane;1-cyclohexylpyrrolidin-2-one
CID 172723863
2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11789283
(8aR)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11051727
1-[(3S)-1-tert-butylpiperidin-3-yl]pyrrolidin-2-one
CID 166007971
4-(2-oxopyrrolidin-1-yl)azepane-1-carboxamide
CID 146082370
(10aS)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
CID 86313694
1-azabicyclo[5.5.0]dodecan-2-one
CID 11063030
1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one
CID 130233518
1-(4-acetylcyclohexyl)piperidin-2-one
CID 58664390
ethane;1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
CID 156829951
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid?
The IUPAC name of (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid (CID 68754483) is (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid?
The canonical SMILES for (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CCC[C@H](N2CCCC2=O)C1.
What is the InChIKey of (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid?
The InChIKey is CPMFTMBEZCORQB-CHPOKUKFSA-O. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)16(13(18)19)9-5-6-11(10-16)15-8-4-7-12(15)17/h11H,4-10H2,1-3H3/p+1/t11-,16?/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid?
(3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 269.36 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68754483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).