tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate

C24H30ClN3O5 — CID 167658736

IUPACtert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
SMILESCc1c(Oc2cccc(Cl)c2)ccc([N+](=O)[O-])c1N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H30ClN3O5/c1-16-21(32-19-9-5-8-18(25)13-19)11-10-20(28(30)31)22(16)27-12-6-7-17(15-27)14-26-23(29)33-24(2,3)4/h5,8-11,13,17H,6-7,12,14-15H2,1-4H3,(H,26,29)/t17-/m0/s1
InChIKeyRQKYFBUWMNSYNI-KRWDZBQOSA-N
MW475.97 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate (PubChem CID 167658736) has the molecular formula C24H30ClN3O5 and a molecular weight of 475.97 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
PubChem CID167658736
Molecular FormulaC24H30ClN3O5
Molecular Weight475.97 g/mol
Exact Mass475.19
IUPAC Nametert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
SMILESCc1c(Oc2cccc(Cl)c2)ccc([N+](=O)[O-])c1N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H30ClN3O5/c1-16-21(32-19-9-5-8-18(25)13-19)11-10-20(28(30)31)22(16)27-12-6-7-17(15-27)14-26-23(29)33-24(2,3)4/h5,8-11,13,17H,6-7,12,14-15H2,1-4H3,(H,26,29)/t17-/m0/s1
InChIKeyRQKYFBUWMNSYNI-KRWDZBQOSA-N
XLogP6.09
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 167170912
tert-butyl N-[[(2S)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194519
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
CID 165374431
tert-butyl N-[[(3R)-1-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174396
tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007330
tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
CID 68853923
tert-butyl 3-[(2R)-4-(2-methyl-6-nitro-3-phenoxyphenyl)morpholin-2-yl]propanoate
CID 167544326
tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 167171145
(8S,8aR)-2-(2-methyl-6-nitro-3-phenoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
CID 167649518

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate (CID 167658736) is tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate is Cc1c(Oc2cccc(Cl)c2)ccc([N+](=O)[O-])c1N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is RQKYFBUWMNSYNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30ClN3O5/c1-16-21(32-19-9-5-8-18(25)13-19)11-10-20(28(30)31)22(16)27-12-6-7-17(15-27)14-26-23(29)33-24(2,3)4/h5,8-11,13,17H,6-7,12,14-15H2,1-4H3,(H,26,29)/t17-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 475.97 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 167658736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).