(3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid

C9H18N2O2 — CID 68918962

IUPAC(3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid
SMILESCCC(C)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C9H18N2O2/c1-3-7(2)10-8-4-5-11(6-8)9(12)13/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyWEWSGWXATLJNAH-MQWKRIRWSA-N
MW186.25 g/mol
LogP1.13
Rot. Bonds3

About (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid

(3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid (PubChem CID 68918962) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid
PubChem CID68918962
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid
SMILESCCC(C)N[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C9H18N2O2/c1-3-7(2)10-8-4-5-11(6-8)9(12)13/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyWEWSGWXATLJNAH-MQWKRIRWSA-N
XLogP1.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(propan-2-ylamino)piperidine-1-carboxylic acid
CID 67330926
(3S)-3-[[(2S)-2-aminopropanoyl]amino]pyrrolidine-1-carboxylic acid
CID 70098972
1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone
CID 115893971
3-acetamidopyrrolidine-1-carboxylic acid
CID 22061271
1-[3-(2-methylpentan-3-ylamino)pyrrolidin-1-yl]ethanone
CID 115893969
methyl 3-(3-methylpentan-2-ylamino)pyrrolidine-1-carboxylate
CID 115891993
(3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylic acid
CID 68917918
4-hydrazinylpiperidine-1-carboxylic acid;propane;dihydrochloride
CID 174690434
(3S)-3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxylic acid
CID 126666154
N-butan-2-yl-1-ethylpiperidin-4-amine
CID 43177306
N-butan-2-yl-1-methylpiperidin-3-amine
CID 61211214
2,2-dimethyl-1-[4-(pentan-2-ylamino)piperidin-1-yl]propan-1-one
CID 43747722

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid (CID 68918962) is (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid is CCC(C)N[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is WEWSGWXATLJNAH-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-3-7(2)10-8-4-5-11(6-8)9(12)13/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t7?,8-/m0/s1.
What are the key properties of (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid?
(3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 186.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68918962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).