(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate

C13H16Cl2N2O2 — CID 155931753

IUPAC(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
SMILESCN[C@@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O2/c1-16-12-2-3-17(7-12)13(18)19-8-9-4-10(14)6-11(15)5-9/h4-6,12,16H,2-3,7-8H2,1H3/t12-/m1/s1
InChIKeyQXDCWXLIGOTUND-GFCCVEGCSA-N
MW303.19 g/mol
LogP2.92
Rot. Bonds3

About (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate

(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate (PubChem CID 155931753) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
PubChem CID155931753
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
SMILESCN[C@@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O2/c1-16-12-2-3-17(7-12)13(18)19-8-9-4-10(14)6-11(15)5-9/h4-6,12,16H,2-3,7-8H2,1H3/t12-/m1/s1
InChIKeyQXDCWXLIGOTUND-GFCCVEGCSA-N
XLogP2.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
CID 155931886
(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 86722683
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
4-[(3,5-dichlorophenyl)methoxycarbonylamino]piperidine-1-carboxylic acid
CID 90219295
(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 86722673
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
(3,5-dichlorophenyl)methyl 4-[4-(3-methylimidazol-4-yl)anilino]piperidine-1-carboxylate
CID 167527968
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 155231497
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
ethyl 4-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531047

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate (CID 155931753) is (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate is CN[C@@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate?
The InChIKey is QXDCWXLIGOTUND-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-16-12-2-3-17(7-12)13(18)19-8-9-4-10(14)6-11(15)5-9/h4-6,12,16H,2-3,7-8H2,1H3/t12-/m1/s1.
What are the key properties of (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate?
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate has a molecular weight of 303.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155931753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).