tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

C29H38BrN3O5S — CID 67062134

IUPACtert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
SMILESCn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)N(Cc2cc(Br)cc(SCCO)c2)C2CC2)cc1=O
InChIInChI=1S/C29H38BrN3O5S/c1-29(2,3)38-28(37)32-10-8-24(20-7-9-31(4)26(35)15-20)25(18-32)27(36)33(22-5-6-22)17-19-13-21(30)16-23(14-19)39-12-11-34/h7,9,13-16,22,24-25,34H,5-6,8,10-12,17-18H2,1-4H3/t24-,25+/m1/s1
InChIKeyBMHMRQLBJFIASK-RPBOFIJWSA-N
MW620.61 g/mol
LogP4.76
Rot. Bonds8

About tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (PubChem CID 67062134) has the molecular formula C29H38BrN3O5S and a molecular weight of 620.61 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
PubChem CID67062134
Molecular FormulaC29H38BrN3O5S
Molecular Weight620.61 g/mol
Exact Mass619.17
IUPAC Nametert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
SMILESCn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)N(Cc2cc(Br)cc(SCCO)c2)C2CC2)cc1=O
InChIInChI=1S/C29H38BrN3O5S/c1-29(2,3)38-28(37)32-10-8-24(20-7-9-31(4)26(35)15-20)25(18-32)27(36)33(22-5-6-22)17-19-13-21(30)16-23(14-19)39-12-11-34/h7,9,13-16,22,24-25,34H,5-6,8,10-12,17-18H2,1-4H3/t24-,25+/m1/s1
InChIKeyBMHMRQLBJFIASK-RPBOFIJWSA-N
XLogP4.76
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 66900125
1-O-tert-butyl 3-O-ethyl 4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 66895843
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
CID 58005709
(3R)-N-[[3-bromo-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170900
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
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 (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 90963342
1-O-tert-butyl 3-O-ethyl 4-(1-ethyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 67062253
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
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate
CID 58005702
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-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate
CID 58005811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is Cn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)N(Cc2cc(Br)cc(SCCO)c2)C2CC2)cc1=O.
What is the InChIKey of tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?
The InChIKey is BMHMRQLBJFIASK-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H38BrN3O5S/c1-29(2,3)38-28(37)32-10-8-24(20-7-9-31(4)26(35)15-20)25(18-32)27(36)33(22-5-6-22)17-19-13-21(30)16-23(14-19)39-12-11-34/h7,9,13-16,22,24-25,34H,5-6,8,10-12,17-18H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate has a molecular weight of 620.61 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[[3-bromo-5-(2-hydroxyethylsulfanyl)phenyl]methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 67062134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).