tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

C34H47N3O6 — CID 86700735

IUPACtert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cccc(OC2CCC(C(=O)N(C)c3ccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c(C)c3)CC2)c1
InChIInChI=1S/C34H47N3O6/c1-23-19-28(14-11-27(23)22-36-17-18-37(24(2)21-36)33(40)43-34(3,4)5)35(6)31(38)25-12-15-29(16-13-25)42-30-10-8-9-26(20-30)32(39)41-7/h8-11,14,19-20,24-25,29H,12-13,15-18,21-22H2,1-7H3/t24-,25?,29?/m0/s1
InChIKeyUXGOVOZFZGZBQV-KOKAMKNVSA-N
MW593.77 g/mol
LogP5.82
Rot. Bonds7

About tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 86700735) has the molecular formula C34H47N3O6 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID86700735
Molecular FormulaC34H47N3O6
Molecular Weight593.77 g/mol
Exact Mass593.35
IUPAC Nametert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cccc(OC2CCC(C(=O)N(C)c3ccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c(C)c3)CC2)c1
InChIInChI=1S/C34H47N3O6/c1-23-19-28(14-11-27(23)22-36-17-18-37(24(2)21-36)33(40)43-34(3,4)5)35(6)31(38)25-12-15-29(16-13-25)42-30-10-8-9-26(20-30)32(39)41-7/h8-11,14,19-20,24-25,29H,12-13,15-18,21-22H2,1-7H3/t24-,25?,29?/m0/s1
InChIKeyUXGOVOZFZGZBQV-KOKAMKNVSA-N
XLogP5.82
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 140620030
tert-butyl (2S)-4-[[4-[[4-(4-chlorophenyl)sulfonylcyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 86700730
tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
CID 140620026
4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56961016
ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
CID 56961017
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide
CID 147920412
4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 147264658
tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262232
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 175987681
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 86700735) is tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1cccc(OC2CCC(C(=O)N(C)c3ccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c(C)c3)CC2)c1.
What is the InChIKey of tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is UXGOVOZFZGZBQV-KOKAMKNVSA-N. The full InChI is InChI=1S/C34H47N3O6/c1-23-19-28(14-11-27(23)22-36-17-18-37(24(2)21-36)33(40)43-34(3,4)5)35(6)31(38)25-12-15-29(16-13-25)42-30-10-8-9-26(20-30)32(39)41-7/h8-11,14,19-20,24-25,29H,12-13,15-18,21-22H2,1-7H3/t24-,25?,29?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 593.77 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86700735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).