(3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid

C9H18N2O2 — CID 151882935

IUPAC(3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid
SMILESCCCC[C@]1(N)CCN(C(=O)O)C1
InChIInChI=1S/C9H18N2O2/c1-2-3-4-9(10)5-6-11(7-9)8(12)13/h2-7,10H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeySPCGAAHVOOOHDX-VIFPVBQESA-N
MW186.25 g/mol
LogP1.26
Rot. Bonds3

About (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid

(3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid (PubChem CID 151882935) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid
PubChem CID151882935
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid
SMILESCCCC[C@]1(N)CCN(C(=O)O)C1
InChIInChI=1S/C9H18N2O2/c1-2-3-4-9(10)5-6-11(7-9)8(12)13/h2-7,10H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeySPCGAAHVOOOHDX-VIFPVBQESA-N
XLogP1.26
TPSA66.56 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 ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3R)-3-amino-3-propylpyrrolidine-1-carboxylate
CID 129371675
3-amino-3-ethylpyrrolidine-1-carboxamide
CID 163727022
1,4-dibutylcyclohexane-1,4-diamine
CID 139996761
methyl 3-amino-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83907147
1-hexanoyl-4-propylpiperidine-4-carboxylic acid
CID 55178926
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
4-methyl-1-pentanoylpiperidine-4-carboxylic acid
CID 63123206
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
CID 137481237
1-[4-(hydroxymethyl)-4-methylazepan-1-yl]pentan-1-one
CID 175951578
4-(3-aminopropyl)-4-methylpiperidine-1-carboxylic acid
CID 154223183
2,7-diazaspiro[3.4]octane-2,7-dicarboxylic acid
CID 154311933
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid (CID 151882935) is (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid is CCCC[C@]1(N)CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid?
The InChIKey is SPCGAAHVOOOHDX-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-3-4-9(10)5-6-11(7-9)8(12)13/h2-7,10H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid?
(3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid has a molecular weight of 186.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 151882935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).