tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate

C19H29N3O4 — CID 55985020

IUPACtert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C19H29N3O4/c1-11-15(13(3)23)12(2)20-16(11)17(24)21-14-7-9-22(10-8-14)18(25)26-19(4,5)6/h14,20H,7-10H2,1-6H3,(H,21,24)
InChIKeyKVTRYMWGMRCZIS-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 55985020) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID55985020
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C19H29N3O4/c1-11-15(13(3)23)12(2)20-16(11)17(24)21-14-7-9-22(10-8-14)18(25)26-19(4,5)6/h14,20H,7-10H2,1-6H3,(H,21,24)
InChIKeyKVTRYMWGMRCZIS-UHFFFAOYSA-N
XLogP2.96
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 51966139
tert-butyl (3S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylsulfanylpiperidine-1-carboxylate
CID 70868787
4-acetyl-N-[4-(cyclopropylcarbamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 51299789
4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40811412
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585
tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate
CID 108814591
tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate
CID 126819529
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate (CID 55985020) is tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is KVTRYMWGMRCZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-11-15(13(3)23)12(2)20-16(11)17(24)21-14-7-9-22(10-8-14)18(25)26-19(4,5)6/h14,20H,7-10H2,1-6H3,(H,21,24).
What are the key properties of tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 55985020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).