tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate

C29H44ClN3O5 — CID 59444248

IUPACtert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate
SMILESCC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H44ClN3O5/c1-26(2,3)38-25(36)31-22-13-8-19(16-22)24(35)32-28(6,7)17-23(34)33-15-14-29(37,27(4,5)18-33)20-9-11-21(30)12-10-20/h9-12,19,22,37H,8,13-18H2,1-7H3,(H,31,36)(H,32,35)/t19-,22-,29+/m1/s1
InChIKeyNDHHXZBIRCRKGO-LBNNCAPOSA-N
MW550.14 g/mol
LogP4.76
Rot. Bonds6

About tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate

tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate (PubChem CID 59444248) has the molecular formula C29H44ClN3O5 and a molecular weight of 550.14 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate
PubChem CID59444248
Molecular FormulaC29H44ClN3O5
Molecular Weight550.14 g/mol
Exact Mass549.30
IUPAC Nametert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate
SMILESCC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H44ClN3O5/c1-26(2,3)38-25(36)31-22-13-8-19(16-22)24(35)32-28(6,7)17-23(34)33-15-14-29(37,27(4,5)18-33)20-9-11-21(30)12-10-20/h9-12,19,22,37H,8,13-18H2,1-7H3,(H,31,36)(H,32,35)/t19-,22-,29+/m1/s1
InChIKeyNDHHXZBIRCRKGO-LBNNCAPOSA-N
XLogP4.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.14
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate with MolForge

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Related Compounds

cis-(1S,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59444188
N-[4-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 59444258
trans-(1R,3R)-3-acetamido-N-[(2R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-oxobutan-2-yl]cyclopentane-1-carboxamide
CID 59444291
1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
CID 59444225
cis-(1S,3R)-N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide
CID 25174791
tert-butyl 3-[2-[[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 68847592
tert-butyl 2-[2-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 67299684
N-[4-[(4S)-4-(4-fluoro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]benzamide
CID 25207423
3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173117293
[(1R,2S)-2-amino-2-methylcyclopentyl]-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]methanone;hydrochloride
CID 141231366
N-[(2S)-3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide
CID 71039157
N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 67299754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate (CID 59444248) is tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate is CC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate?
The InChIKey is NDHHXZBIRCRKGO-LBNNCAPOSA-N. The full InChI is InChI=1S/C29H44ClN3O5/c1-26(2,3)38-25(36)31-22-13-8-19(16-22)24(35)32-28(6,7)17-23(34)33-15-14-29(37,27(4,5)18-33)20-9-11-21(30)12-10-20/h9-12,19,22,37H,8,13-18H2,1-7H3,(H,31,36)(H,32,35)/t19-,22-,29+/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate?
tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate has a molecular weight of 550.14 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R)-3-[[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 59444248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).