ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H28N2O3 — CID 50904979

IUPACethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C19H28N2O3/c1-5-24-19(23)16-10(2)17(20-12(16)4)18(22)21-11(3)15-9-13-6-7-14(15)8-13/h11,13-15,20H,5-9H2,1-4H3,(H,21,22)/t11-,13+,14-,15-/m0/s1
InChIKeyNHDVCOLWOKBCSY-ATGSNQNLSA-N
MW332.44 g/mol
LogP3.36
Rot. Bonds5

About ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 50904979) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID50904979
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C19H28N2O3/c1-5-24-19(23)16-10(2)17(20-12(16)4)18(22)21-11(3)15-9-13-6-7-14(15)8-13/h11,13-15,20H,5-9H2,1-4H3,(H,21,22)/t11-,13+,14-,15-/m0/s1
InChIKeyNHDVCOLWOKBCSY-ATGSNQNLSA-N
XLogP3.36
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4969165
ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 129376658
ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98277095
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112817284
methyl 5-[[(1S)-1-cyclopropylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32891650
ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55583830
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651514
ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97335627

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 50904979) is ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@H]2C3)c1C.
What is the InChIKey of ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NHDVCOLWOKBCSY-ATGSNQNLSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-5-24-19(23)16-10(2)17(20-12(16)4)18(22)21-11(3)15-9-13-6-7-14(15)8-13/h11,13-15,20H,5-9H2,1-4H3,(H,21,22)/t11-,13+,14-,15-/m0/s1.
What are the key properties of ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 50904979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).