butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate

C21H31ClN2O5 — CID 89497232

IUPACbutyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C21H31ClN2O5/c1-3-4-12-29-21(26)24-11-6-8-17(15-24)19(16-7-5-9-18(22)14-16)28-13-10-23-20(25)27-2/h5,7,9,14,17,19H,3-4,6,8,10-13,15H2,1-2H3,(H,23,25)
InChIKeyXNXXNDXZQCEWDU-UHFFFAOYSA-N
MW426.94 g/mol
LogP4.40
Rot. Bonds9

About butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate

butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate (PubChem CID 89497232) has the molecular formula C21H31ClN2O5 and a molecular weight of 426.94 g/mol. Its IUPAC name is butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
PubChem CID89497232
Molecular FormulaC21H31ClN2O5
Molecular Weight426.94 g/mol
Exact Mass426.19
IUPAC Namebutyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C21H31ClN2O5/c1-3-4-12-29-21(26)24-11-6-8-17(15-24)19(16-7-5-9-18(22)14-16)28-13-10-23-20(25)27-2/h5,7,9,14,17,19H,3-4,6,8,10-13,15H2,1-2H3,(H,23,25)
InChIKeyXNXXNDXZQCEWDU-UHFFFAOYSA-N
XLogP4.40
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(1R,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68712609
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2R)-1-(oxan-4-yl)pentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201465
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 23729048
methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 72529638
benzyl (3S,4R)-3-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]oxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 59411489
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68711946
butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate
CID 69262349
methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 157108333
methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68714135

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate (CID 89497232) is butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1.
What is the InChIKey of butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
The InChIKey is XNXXNDXZQCEWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O5/c1-3-4-12-29-21(26)24-11-6-8-17(15-24)19(16-7-5-9-18(22)14-16)28-13-10-23-20(25)27-2/h5,7,9,14,17,19H,3-4,6,8,10-13,15H2,1-2H3,(H,23,25).
What are the key properties of butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate has a molecular weight of 426.94 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89497232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).