benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate

C17H22ClNO3 — CID 159798901

IUPACbenzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate
SMILESO=C(CC[C@H]1CCCCN1C(=O)CCl)OCc1ccccc1
InChIInChI=1S/C17H22ClNO3/c18-12-16(20)19-11-5-4-8-15(19)9-10-17(21)22-13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2/t15-/m1/s1
InChIKeyVOYVPWHVFSYCIB-OAHLLOKOSA-N
MW323.82 g/mol
LogP3.13
Rot. Bonds6

About benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate

benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate (PubChem CID 159798901) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate
PubChem CID159798901
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Namebenzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate
SMILESO=C(CC[C@H]1CCCCN1C(=O)CCl)OCc1ccccc1
InChIInChI=1S/C17H22ClNO3/c18-12-16(20)19-11-5-4-8-15(19)9-10-17(21)22-13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2/t15-/m1/s1
InChIKeyVOYVPWHVFSYCIB-OAHLLOKOSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-3-phenylmethoxypropyl)piperidine-1-carboxylate
CID 46942259
benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
CID 138554546
benzyl N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-methylcarbamate
CID 96553932
benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566627
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
benzyl 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-acetylpyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetate
CID 100993644
diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate
CID 58375775
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
[2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl]urea
CID 70715527
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate?
The IUPAC name of benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate (CID 159798901) is benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate.
What is the SMILES notation for benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate?
The canonical SMILES for benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate is O=C(CC[C@H]1CCCCN1C(=O)CCl)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate?
The InChIKey is VOYVPWHVFSYCIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22ClNO3/c18-12-16(20)19-11-5-4-8-15(19)9-10-17(21)22-13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2/t15-/m1/s1.
What are the key properties of benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate?
benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate has a molecular weight of 323.82 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate is sourced from PubChem (CID 159798901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).