tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate

C30H41ClN2O4 — CID 145491008

IUPACtert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
SMILESCCc1cccc(-c2c(Cl)cccc2C(CCCNC(=O)OC)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C30H41ClN2O4/c1-6-21-11-7-12-22(19-21)27-25(14-8-16-26(27)31)24(15-9-17-32-28(34)36-5)23-13-10-18-33(20-23)29(35)37-30(2,3)4/h7-8,11-12,14,16,19,23-24H,6,9-10,13,15,17-18,20H2,1-5H3,(H,32,34)
InChIKeyYAYCGUFSYWEGDR-UHFFFAOYSA-N
MW529.12 g/mol
LogP7.44
Rot. Bonds8

About tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate

tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate (PubChem CID 145491008) has the molecular formula C30H41ClN2O4 and a molecular weight of 529.12 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
PubChem CID145491008
Molecular FormulaC30H41ClN2O4
Molecular Weight529.12 g/mol
Exact Mass528.28
IUPAC Nametert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
SMILESCCc1cccc(-c2c(Cl)cccc2C(CCCNC(=O)OC)C2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C30H41ClN2O4/c1-6-21-11-7-12-22(19-21)27-25(14-8-16-26(27)31)24(15-9-17-32-28(34)36-5)23-13-10-18-33(20-23)29(35)37-30(2,3)4/h7-8,11-12,14,16,19,23-24H,6,9-10,13,15,17-18,20H2,1-5H3,(H,32,34)
InChIKeyYAYCGUFSYWEGDR-UHFFFAOYSA-N
XLogP7.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.12
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
CID 46931947
ethyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
CID 46931948
ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134803408
methyl N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]carbamate
CID 46931618
tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)-5-fluorophenyl]-2-chlorophenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 123754163
(+/-)-trans-t-Butyl 3-{2'-[2-(acetylamino)ethyl]-3-chloro-5'-fluorobiphenyl-4-yl}-4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)piperidine-1-carboxylate
CID 131740341
Tert-butyl 4-[1-(3-chlorophenyl)-3-(methylamino)propyl]-4-fluoropiperidine-1-carboxylate
CID 176273023
tert-butyl 4-[(E)-2-(2-chloro-6-methylphenyl)vinyl]piperidine-1-carboxylate
CID 10088346
4-[1-Amino-2-(3-chloro-phenyl)-ethyl]-piperidine-1-carboxylic acid tert.-butyl ester
CID 11660113
ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate
CID 15746836
tert-butyl N-[2-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]carbamate
CID 19076663
Ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate hydrochloride
CID 21477592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate (CID 145491008) is tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate is CCc1cccc(-c2c(Cl)cccc2C(CCCNC(=O)OC)C2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
The InChIKey is YAYCGUFSYWEGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2O4/c1-6-21-11-7-12-22(19-21)27-25(14-8-16-26(27)31)24(15-9-17-32-28(34)36-5)23-13-10-18-33(20-23)29(35)37-30(2,3)4/h7-8,11-12,14,16,19,23-24H,6,9-10,13,15,17-18,20H2,1-5H3,(H,32,34).
What are the key properties of tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate has a molecular weight of 529.12 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 145491008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).