(2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride

C17H32ClN3O2 — CID 119808784

IUPAC(2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NC1CCN(C(=O)C2CCCCC2)C1.Cl
InChIInChI=1S/C17H31N3O2.ClH/c1-17(2,3)14(18)15(21)19-13-9-10-20(11-13)16(22)12-7-5-4-6-8-12;/h12-14H,4-11,18H2,1-3H3,(H,19,21);1H/t13?,14-;/m1./s1
InChIKeyBOKUCYYOMKAIGV-BAGZVPGASA-N
MW345.92 g/mol
LogP2.08
Rot. Bonds3

About (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119808784) has the molecular formula C17H32ClN3O2 and a molecular weight of 345.92 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119808784
Molecular FormulaC17H32ClN3O2
Molecular Weight345.92 g/mol
Exact Mass345.22
IUPAC Name(2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NC1CCN(C(=O)C2CCCCC2)C1.Cl
InChIInChI=1S/C17H31N3O2.ClH/c1-17(2,3)14(18)15(21)19-13-9-10-20(11-13)16(22)12-7-5-4-6-8-12;/h12-14H,4-11,18H2,1-3H3,(H,19,21);1H/t13?,14-;/m1./s1
InChIKeyBOKUCYYOMKAIGV-BAGZVPGASA-N
XLogP2.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.92
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3,3-dimethylbutanamide
CID 61179355
N-(1-acetylpiperidin-4-yl)-2-amino-3,3-dimethylbutanamide
CID 68920493
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide
CID 119808791
N-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 95051673
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-propan-2-ylurea
CID 95051729
2-amino-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3,3-dimethylbutanamide
CID 76887363
N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 53016389
1-tert-butyl-3-[(3S)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]urea
CID 95051746
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2-hydroxyacetamide
CID 143286863
tert-butyl N-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]carbamate
CID 75994018
(2S)-2-amino-N-cyclopropyl-3,3-dimethylbutanamide;hydrochloride
CID 66951838
methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate
CID 113402196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride (CID 119808784) is (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NC1CCN(C(=O)C2CCCCC2)C1.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is BOKUCYYOMKAIGV-BAGZVPGASA-N. The full InChI is InChI=1S/C17H31N3O2.ClH/c1-17(2,3)14(18)15(21)19-13-9-10-20(11-13)16(22)12-7-5-4-6-8-12;/h12-14H,4-11,18H2,1-3H3,(H,19,21);1H/t13?,14-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 345.92 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119808784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).