(3S)-1-tert-butylpyrrolidine-3-carboxamide

C9H18N2O — CID 59439118

IUPAC(3S)-1-tert-butylpyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC[C@H](C(N)=O)C1
InChIInChI=1S/C9H18N2O/c1-9(2,3)11-5-4-7(6-11)8(10)12/h7H,4-6H2,1-3H3,(H2,10,12)/t7-/m0/s1
InChIKeyLJQVWTFTYJRECT-ZETCQYMHSA-N
MW170.26 g/mol
LogP0.59
Rot. Bonds1

About (3S)-1-tert-butylpyrrolidine-3-carboxamide

(3S)-1-tert-butylpyrrolidine-3-carboxamide (PubChem CID 59439118) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (3S)-1-tert-butylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-tert-butylpyrrolidine-3-carboxamide
PubChem CID59439118
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(3S)-1-tert-butylpyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC[C@H](C(N)=O)C1
InChIInChI=1S/C9H18N2O/c1-9(2,3)11-5-4-7(6-11)8(10)12/h7H,4-6H2,1-3H3,(H2,10,12)/t7-/m0/s1
InChIKeyLJQVWTFTYJRECT-ZETCQYMHSA-N
XLogP0.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-tert-butylpyrrolidine-3-carboxamide (CID 59439118) is (3S)-1-tert-butylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-tert-butylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-tert-butylpyrrolidine-3-carboxamide is CC(C)(C)N1CC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-tert-butylpyrrolidine-3-carboxamide?
The InChIKey is LJQVWTFTYJRECT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O/c1-9(2,3)11-5-4-7(6-11)8(10)12/h7H,4-6H2,1-3H3,(H2,10,12)/t7-/m0/s1.
What are the key properties of (3S)-1-tert-butylpyrrolidine-3-carboxamide?
(3S)-1-tert-butylpyrrolidine-3-carboxamide has a molecular weight of 170.26 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butylpyrrolidine-3-carboxamide is sourced from PubChem (CID 59439118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).