tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate

C27H47ClN4O4 — CID 140641721

IUPACtert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate
SMILESCCN(C1CCN(C(=O)OC(C)(C)C)C1)C1CC(Cl)CC(C(=O)NCC2C(=O)NC(C)CC2C)C1C
InChIInChI=1S/C27H47ClN4O4/c1-8-32(20-9-10-31(15-20)26(35)36-27(5,6)7)23-13-19(28)12-21(18(23)4)24(33)29-14-22-16(2)11-17(3)30-25(22)34/h16-23H,8-15H2,1-7H3,(H,29,33)(H,30,34)
InChIKeyLEIPHWRQJKTLEO-UHFFFAOYSA-N
MW527.15 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate (PubChem CID 140641721) has the molecular formula C27H47ClN4O4 and a molecular weight of 527.15 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate
PubChem CID140641721
Molecular FormulaC27H47ClN4O4
Molecular Weight527.15 g/mol
Exact Mass526.33
IUPAC Nametert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate
SMILESCCN(C1CCN(C(=O)OC(C)(C)C)C1)C1CC(Cl)CC(C(=O)NCC2C(=O)NC(C)CC2C)C1C
InChIInChI=1S/C27H47ClN4O4/c1-8-32(20-9-10-31(15-20)26(35)36-27(5,6)7)23-13-19(28)12-21(18(23)4)24(33)29-14-22-16(2)11-17(3)30-25(22)34/h16-23H,8-15H2,1-7H3,(H,29,33)(H,30,34)
InChIKeyLEIPHWRQJKTLEO-UHFFFAOYSA-N
XLogP3.62
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.15
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[cyclopentyl(methyl)amino]-5-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-4-methylphenoxy]piperidine-1-carboxylate
CID 123145870
tert-butyl 4-[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90168505
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
4-(cyclopropylmethylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 154574961
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
tert-butyl 4-[ethyl-[(3R,4S)-4-hydroxyoxolan-3-yl]amino]piperidine-1-carboxylate
CID 126846134
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
4-(cyclopropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76854085
tert-butyl 3-[(2-chloroacetyl)-propylamino]pyrrolidine-1-carboxylate
CID 138837244
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride
CID 76854057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate (CID 140641721) is tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate is CCN(C1CCN(C(=O)OC(C)(C)C)C1)C1CC(Cl)CC(C(=O)NCC2C(=O)NC(C)CC2C)C1C.
What is the InChIKey of tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is LEIPHWRQJKTLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47ClN4O4/c1-8-32(20-9-10-31(15-20)26(35)36-27(5,6)7)23-13-19(28)12-21(18(23)4)24(33)29-14-22-16(2)11-17(3)30-25(22)34/h16-23H,8-15H2,1-7H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 527.15 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-chloro-3-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-2-methylcyclohexyl]-ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140641721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).