benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate

C18H20N2O3 — CID 122152422

IUPACbenzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate
SMILESCc1c[nH]cc1C(=O)NC1(C(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C18H20N2O3/c1-13-10-19-11-15(13)16(21)20-18(8-5-9-18)17(22)23-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,19H,5,8-9,12H2,1H3,(H,20,21)
InChIKeyBYWZGCMHFVGEDZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.72
Rot. Bonds5

About benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate

benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate (PubChem CID 122152422) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate
PubChem CID122152422
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namebenzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate
SMILESCc1c[nH]cc1C(=O)NC1(C(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C18H20N2O3/c1-13-10-19-11-15(13)16(21)20-18(8-5-9-18)17(22)23-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,19H,5,8-9,12H2,1H3,(H,20,21)
InChIKeyBYWZGCMHFVGEDZ-UHFFFAOYSA-N
XLogP2.72
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate?
The IUPAC name of benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate (CID 122152422) is benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate.
What is the SMILES notation for benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate?
The canonical SMILES for benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate is Cc1c[nH]cc1C(=O)NC1(C(=O)OCc2ccccc2)CCC1.
What is the InChIKey of benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate?
The InChIKey is BYWZGCMHFVGEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-10-19-11-15(13)16(21)20-18(8-5-9-18)17(22)23-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,19H,5,8-9,12H2,1H3,(H,20,21).
What are the key properties of benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate?
benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 122152422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).