benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate

C19H27ClN2O3 — CID 96552575

IUPACbenzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)N(C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)C(=O)CCl
InChIInChI=1S/C19H27ClN2O3/c1-15(2)22(18(23)11-20)13-17-9-6-10-21(12-17)19(24)25-14-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3/t17-/m1/s1
InChIKeyTYHRHTACRUPLDG-QGZVFWFLSA-N
MW366.89 g/mol
LogP3.51
Rot. Bonds6

About benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate

benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate (PubChem CID 96552575) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
PubChem CID96552575
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Namebenzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)N(C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)C(=O)CCl
InChIInChI=1S/C19H27ClN2O3/c1-15(2)22(18(23)11-20)13-17-9-6-10-21(12-17)19(24)25-14-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3/t17-/m1/s1
InChIKeyTYHRHTACRUPLDG-QGZVFWFLSA-N
XLogP3.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.51
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

benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725
benzyl 3-[[1-phenylethyl(propanoyl)amino]methyl]piperidine-1-carboxylate
CID 59807157
benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 66564747
benzyl N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553985
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
benzyl 3-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 66564306
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate (CID 96552575) is benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate is CC(C)N(C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1)C(=O)CCl.
What is the InChIKey of benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate?
The InChIKey is TYHRHTACRUPLDG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-15(2)22(18(23)11-20)13-17-9-6-10-21(12-17)19(24)25-14-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3/t17-/m1/s1.
What are the key properties of benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate?
benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate has a molecular weight of 366.89 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 96552575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).