tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate

C29H38ClN3O6 — CID 67062186

IUPACtert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2(O)c2cc[nH]c(=O)c2)C2CC2)c1
InChIInChI=1S/C29H38ClN3O6/c1-28(2,3)39-27(36)32-13-11-29(37,21-9-12-31-25(34)16-21)23(18-32)26(35)33(22-6-7-22)17-20-15-19(10-14-38-4)5-8-24(20)30/h5,8-9,12,15-16,22-23,37H,6-7,10-11,13-14,17-18H2,1-4H3,(H,31,34)
InChIKeyQXCHHUHWSMXVBW-UHFFFAOYSA-N
MW560.09 g/mol
LogP3.85
Rot. Bonds8

About tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate

tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate (PubChem CID 67062186) has the molecular formula C29H38ClN3O6 and a molecular weight of 560.09 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate
PubChem CID67062186
Molecular FormulaC29H38ClN3O6
Molecular Weight560.09 g/mol
Exact Mass559.24
IUPAC Nametert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate
SMILESCOCCc1ccc(Cl)c(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2(O)c2cc[nH]c(=O)c2)C2CC2)c1
InChIInChI=1S/C29H38ClN3O6/c1-28(2,3)39-27(36)32-13-11-29(37,21-9-12-31-25(34)16-21)23(18-32)26(35)33(22-6-7-22)17-20-15-19(10-14-38-4)5-8-24(20)30/h5,8-9,12,15-16,22-23,37H,6-7,10-11,13-14,17-18H2,1-4H3,(H,31,34)
InChIKeyQXCHHUHWSMXVBW-UHFFFAOYSA-N
XLogP3.85
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.09
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
CID 67062234
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 (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxypiperidine-1-carboxylate
CID 90696052
(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid
CID 67384859
(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid
CID 67062072
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
tert-butyl (3R,4S)-3-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-4-hydroxypiperidine-1-carboxylate
CID 91040012
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
(3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid
CID 68514953
3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid
CID 66896146
tert-butyl N-[[2-chloro-5-[2-(methylcarbamoyloxy)ethyl]phenyl]methyl]-N-cyclopropylcarbamate
CID 67148615
tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
CID 66896979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate (CID 67062186) is tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate is COCCc1ccc(Cl)c(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2(O)c2cc[nH]c(=O)c2)C2CC2)c1.
What is the InChIKey of tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate?
The InChIKey is QXCHHUHWSMXVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O6/c1-28(2,3)39-27(36)32-13-11-29(37,21-9-12-31-25(34)16-21)23(18-32)26(35)33(22-6-7-22)17-20-15-19(10-14-38-4)5-8-24(20)30/h5,8-9,12,15-16,22-23,37H,6-7,10-11,13-14,17-18H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate?
tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate has a molecular weight of 560.09 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67062186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).