(2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide

C9H19N2O+ — CID 42148489

IUPAC(2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C9H18N2O/c1-9(2,3)11-8(12)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3,(H,11,12)/p+1/t7-/m0/s1
InChIKeyBNUUSRSYNZFTBX-ZETCQYMHSA-O
MW171.26 g/mol
LogP-0.37
Rot. Bonds1

About (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide

(2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide (PubChem CID 42148489) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide
PubChem CID42148489
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name(2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C9H18N2O/c1-9(2,3)11-8(12)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3,(H,11,12)/p+1/t7-/m0/s1
InChIKeyBNUUSRSYNZFTBX-ZETCQYMHSA-O
XLogP-0.37
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-tert-butylcyclooctanecarboxamide
CID 65022804
(1R,6S)-N-tert-butylbicyclo[4.1.0]heptane-7-carboxamide
CID 758027
methyl (2S)-pyrrolidin-1-ium-2-carboxylate chloride
CID 10877481
(2S)-pyrrolidin-1-ium-2-carboxamide
CID 6950540
N-tert-butylthiolane-2-carboxamide
CID 64590756
2-N-tert-butylcyclohexane-1,2-dicarboxamide
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N-tert-butyl-2-(2,2-dimethylpropanoyl)cyclopropane-1-carboxamide
CID 168727027
cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide
CID 130284939
(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
CID 688323
(2R,3R)-N-tert-butyl-3-chloropyrrolidine-2-carboxamide
CID 67722565
N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 23552141
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CID 91668524

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide (CID 42148489) is (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CCC[NH2+]1.
What is the InChIKey of (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is BNUUSRSYNZFTBX-ZETCQYMHSA-O. The full InChI is InChI=1S/C9H18N2O/c1-9(2,3)11-8(12)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3,(H,11,12)/p+1/t7-/m0/s1.
What are the key properties of (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide?
(2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 171.26 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 42148489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).