tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate

C32H43BrN2O5 — CID 58170962

IUPACtert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCC2C2=CC(=O)CC=C2)C2CC2)cc(Br)c1C
InChIInChI=1S/C32H43BrN2O5/c1-21-23(9-7-15-39-5)16-22(17-29(21)33)19-35(25-11-12-25)30(37)28-20-34(31(38)40-32(2,3)4)14-13-27(28)24-8-6-10-26(36)18-24/h6,8,16-18,25,27-28H,7,9-15,19-20H2,1-5H3/t27?,28-/m0/s1
InChIKeyRXBUJDSATRXBRI-CPRJBALCSA-N
MW615.61 g/mol
LogP6.16
Rot. Bonds9

About tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate

tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate (PubChem CID 58170962) has the molecular formula C32H43BrN2O5 and a molecular weight of 615.61 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate
PubChem CID58170962
Molecular FormulaC32H43BrN2O5
Molecular Weight615.61 g/mol
Exact Mass614.24
IUPAC Nametert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCC2C2=CC(=O)CC=C2)C2CC2)cc(Br)c1C
InChIInChI=1S/C32H43BrN2O5/c1-21-23(9-7-15-39-5)16-22(17-29(21)33)19-35(25-11-12-25)30(37)28-20-34(31(38)40-32(2,3)4)14-13-27(28)24-8-6-10-26(36)18-24/h6,8,16-18,25,27-28H,7,9-15,19-20H2,1-5H3/t27?,28-/m0/s1
InChIKeyRXBUJDSATRXBRI-CPRJBALCSA-N
XLogP6.16
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 56.16
H-Bond Donors ≤ 50
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 (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
CID 58005709
tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
CID 86639853
N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide;hydrochloride
CID 66896692
tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 67062134
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 58005635
tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 66900125
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate
CID 58483670
tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate
CID 58005811
tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate
CID 70894594
tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate
CID 67385094
tert-butyl (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-(3,5-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 90883249
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 58006114

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate (CID 58170962) is tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate is COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCC2C2=CC(=O)CC=C2)C2CC2)cc(Br)c1C.
What is the InChIKey of tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate?
The InChIKey is RXBUJDSATRXBRI-CPRJBALCSA-N. The full InChI is InChI=1S/C32H43BrN2O5/c1-21-23(9-7-15-39-5)16-22(17-29(21)33)19-35(25-11-12-25)30(37)28-20-34(31(38)40-32(2,3)4)14-13-27(28)24-8-6-10-26(36)18-24/h6,8,16-18,25,27-28H,7,9-15,19-20H2,1-5H3/t27?,28-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate?
tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate has a molecular weight of 615.61 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl-cyclopropylcarbamoyl]-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58170962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).