ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate

C16H25N3O3 — CID 99695785

IUPACethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N2CC[C@H](C)C[C@@H](C)C2)c[nH]1
InChIInChI=1S/C16H25N3O3/c1-4-22-15(20)14-8-13(9-17-14)18-16(21)19-6-5-11(2)7-12(3)10-19/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyNXKCVFURBQMQHS-NWDGAFQWSA-N
MW307.39 g/mol
LogP3.09
Rot. Bonds3

About ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate

ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 99695785) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID99695785
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N2CC[C@H](C)C[C@@H](C)C2)c[nH]1
InChIInChI=1S/C16H25N3O3/c1-4-22-15(20)14-8-13(9-17-14)18-16(21)19-6-5-11(2)7-12(3)10-19/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,18,21)/t11-,12+/m0/s1
InChIKeyNXKCVFURBQMQHS-NWDGAFQWSA-N
XLogP3.09
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 92731351
4-[(3,5-dimethylpiperidin-1-yl)methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 46366168
4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-N-phenylpiperidine-1-carboxamide
CID 92731331
(3S,5R)-N-[3-[[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylphenyl]-3,5-dimethylpiperidine-1-carboxamide
CID 27806673
ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate
CID 21075142
ethyl 4-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1H-pyrrole-2-carboxylate
CID 166482851
ethyl 4-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoate
CID 971488
5-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 63654758
ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate
CID 112846194
(3S)-3-(4-methylpiperidine-1-carbonyl)-N-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 52858730
ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116697657
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate (CID 99695785) is ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)N2CC[C@H](C)C[C@@H](C)C2)c[nH]1.
What is the InChIKey of ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is NXKCVFURBQMQHS-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-22-15(20)14-8-13(9-17-14)18-16(21)19-6-5-11(2)7-12(3)10-19/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,18,21)/t11-,12+/m0/s1.
What are the key properties of ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,5R)-3,5-dimethylazepane-1-carbonyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 99695785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).