N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide

C17H25ClN2O — CID 96552886

IUPACN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide
SMILESCC(C)N(C[C@H]1CCCN1Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C17H25ClN2O/c1-14(2)20(17(21)11-18)13-16-9-6-10-19(16)12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-/m1/s1
InChIKeyKGJRKGZKEPUWJC-MRXNPFEDSA-N
MW308.85 g/mol
LogP3.13
Rot. Bonds6

About N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide

N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide (PubChem CID 96552886) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide
PubChem CID96552886
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide
SMILESCC(C)N(C[C@H]1CCCN1Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C17H25ClN2O/c1-14(2)20(17(21)11-18)13-16-9-6-10-19(16)12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-/m1/s1
InChIKeyKGJRKGZKEPUWJC-MRXNPFEDSA-N
XLogP3.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-propan-2-ylpropanamide
CID 121226081
benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 66564747
2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-methylpropanamide
CID 121226071
N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
CID 82379734
(2S)-2-amino-N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-N-cyclopropylpropanamide
CID 96553072
(2S)-2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-ethylpropanamide
CID 66565271
2-[(2R)-2-[[benzyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554342
2-[[(2S)-1-benzylpyrrolidin-2-yl]methyl-ethylamino]acetic acid
CID 66564991
N'-[[(2R)-1-benzylpiperidin-2-yl]methyl]-N'-propan-2-ylethane-1,2-diamine
CID 96552855
benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 96552575
2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl-cyclopropylamino]acetic acid
CID 96552797
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide?
The IUPAC name of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide (CID 96552886) is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide.
What is the SMILES notation for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide?
The canonical SMILES for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide is CC(C)N(C[C@H]1CCCN1Cc1ccccc1)C(=O)CCl.
What is the InChIKey of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide?
The InChIKey is KGJRKGZKEPUWJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-14(2)20(17(21)11-18)13-16-9-6-10-19(16)12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide?
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide has a molecular weight of 308.85 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide is sourced from PubChem (CID 96552886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).