[(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate

C21H31N3O3 — CID 71171409

IUPAC[(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCC2C[C@H]3CCCCC23)CC1)c1cc[nH]c1
InChIInChI=1S/C21H31N3O3/c25-20(17-5-8-22-13-17)23-12-15-6-9-24(10-7-15)21(26)27-14-18-11-16-3-1-2-4-19(16)18/h5,8,13,15-16,18-19,22H,1-4,6-7,9-12,14H2,(H,23,25)/t16-,18?,19?/m1/s1
InChIKeyZDQJSAGJPJJQGV-IPJUCJBFSA-N
MW373.50 g/mol
LogP3.42
Rot. Bonds5

About [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate

[(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate (PubChem CID 71171409) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate
PubChem CID71171409
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCC2C[C@H]3CCCCC23)CC1)c1cc[nH]c1
InChIInChI=1S/C21H31N3O3/c25-20(17-5-8-22-13-17)23-12-15-6-9-24(10-7-15)21(26)27-14-18-11-16-3-1-2-4-19(16)18/h5,8,13,15-16,18-19,22H,1-4,6-7,9-12,14H2,(H,23,25)/t16-,18?,19?/m1/s1
InChIKeyZDQJSAGJPJJQGV-IPJUCJBFSA-N
XLogP3.42
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate (CID 71171409) is [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate is O=C(NCC1CCN(C(=O)OCC2C[C@H]3CCCCC23)CC1)c1cc[nH]c1.
What is the InChIKey of [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate?
The InChIKey is ZDQJSAGJPJJQGV-IPJUCJBFSA-N. The full InChI is InChI=1S/C21H31N3O3/c25-20(17-5-8-22-13-17)23-12-15-6-9-24(10-7-15)21(26)27-14-18-11-16-3-1-2-4-19(16)18/h5,8,13,15-16,18-19,22H,1-4,6-7,9-12,14H2,(H,23,25)/t16-,18?,19?/m1/s1.
What are the key properties of [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate?
[(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-7-bicyclo[4.2.0]octanyl]methyl 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71171409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).