1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one

C11H21ClN2O — CID 165448432

IUPAC1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
SMILESC[C@@H]1CN(C(=O)C(C)(C)CCl)C[C@H]1CN
InChIInChI=1S/C11H21ClN2O/c1-8-5-14(6-9(8)4-13)10(15)11(2,3)7-12/h8-9H,4-7,13H2,1-3H3/t8-,9-/m1/s1
InChIKeyPUOGVKGBVOLWDV-RKDXNWHRSA-N
MW232.75 g/mol
LogP1.30
Rot. Bonds3

About 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one

1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one (PubChem CID 165448432) has the molecular formula C11H21ClN2O and a molecular weight of 232.75 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
PubChem CID165448432
Molecular FormulaC11H21ClN2O
Molecular Weight232.75 g/mol
Exact Mass232.13
IUPAC Name1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
SMILESC[C@@H]1CN(C(=O)C(C)(C)CCl)C[C@H]1CN
InChIInChI=1S/C11H21ClN2O/c1-8-5-14(6-9(8)4-13)10(15)11(2,3)7-12/h8-9H,4-7,13H2,1-3H3/t8-,9-/m1/s1
InChIKeyPUOGVKGBVOLWDV-RKDXNWHRSA-N
XLogP1.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 165440983
(3R,4R)-4-(aminomethyl)-3-methylpiperidine-1-carboxylic acid
CID 70462326
1-(3-amino-4-methylpyrrolidin-1-yl)-2,2-difluoropropan-1-one
CID 130934837
3-amino-2,2-dimethyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 114536811
3-amino-1-(2,6-dimethylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one
CID 81489730
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 63680540
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-3,3-dimethylbutan-1-one
CID 114960628
3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567619
1-[4-(aminomethyl)-3-methylpiperidin-1-yl]propan-1-one
CID 165476111
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
(3R,4S)-3-ethyl-4-methylpyrrolidine-1-carboxamide
CID 95049046

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one (CID 165448432) is 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one is C[C@@H]1CN(C(=O)C(C)(C)CCl)C[C@H]1CN.
What is the InChIKey of 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The InChIKey is PUOGVKGBVOLWDV-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H21ClN2O/c1-8-5-14(6-9(8)4-13)10(15)11(2,3)7-12/h8-9H,4-7,13H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one has a molecular weight of 232.75 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 165448432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).