chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate

C15H27ClN2O4 — CID 165440847

IUPACchloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate
SMILESCC(C)N1CCC(NC(=O)OC(C)(C)C)(C(=O)OCCl)CC1
InChIInChI=1S/C15H27ClN2O4/c1-11(2)18-8-6-15(7-9-18,12(19)21-10-16)17-13(20)22-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,20)
InChIKeyWQKSCOMFWYCNQA-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.49
Rot. Bonds4

About chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate

chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate (PubChem CID 165440847) has the molecular formula C15H27ClN2O4 and a molecular weight of 334.84 g/mol. Its IUPAC name is chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Namechloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate
PubChem CID165440847
Molecular FormulaC15H27ClN2O4
Molecular Weight334.84 g/mol
Exact Mass334.17
IUPAC Namechloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate
SMILESCC(C)N1CCC(NC(=O)OC(C)(C)C)(C(=O)OCCl)CC1
InChIInChI=1S/C15H27ClN2O4/c1-11(2)18-8-6-15(7-9-18,12(19)21-10-16)17-13(20)22-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,20)
InChIKeyWQKSCOMFWYCNQA-UHFFFAOYSA-N
XLogP2.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]carbamate
CID 134505512
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
tert-butyl N-[4-[(4-methyl-1-propan-2-ylpiperidin-4-yl)carbamoyl]oxan-4-yl]carbamate
CID 134515075
1-butan-2-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322464
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 155783397
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
CID 155592238
tert-butyl N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
CID 20801241
tert-butyl N-(1-carbamothioylcyclopropyl)carbamate
CID 58431174
1-(2-methoxypropanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319620

Frequently Asked Questions

What is the IUPAC name of chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate?
The IUPAC name of chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate (CID 165440847) is chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate?
The canonical SMILES for chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate is CC(C)N1CCC(NC(=O)OC(C)(C)C)(C(=O)OCCl)CC1.
What is the InChIKey of chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate?
The InChIKey is WQKSCOMFWYCNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2O4/c1-11(2)18-8-6-15(7-9-18,12(19)21-10-16)17-13(20)22-14(3,4)5/h11H,6-10H2,1-5H3,(H,17,20).
What are the key properties of chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate?
chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate has a molecular weight of 334.84 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 165440847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).