methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate

C18H29N3O3 — CID 94812024

IUPACmethyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NC[C@@H]2CCCN(C(C)C)C2)c1C
InChIInChI=1S/C18H29N3O3/c1-11(2)21-8-6-7-14(10-21)9-19-17(22)16-12(3)15(13(4)20-16)18(23)24-5/h11,14,20H,6-10H2,1-5H3,(H,19,22)/t14-/m0/s1
InChIKeyBSBWUYJCBKRJOE-AWEZNQCLSA-N
MW335.45 g/mol
LogP2.27
Rot. Bonds5

About methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 94812024) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID94812024
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NC[C@@H]2CCCN(C(C)C)C2)c1C
InChIInChI=1S/C18H29N3O3/c1-11(2)21-8-6-7-14(10-21)9-19-17(22)16-12(3)15(13(4)20-16)18(23)24-5/h11,14,20H,6-10H2,1-5H3,(H,19,22)/t14-/m0/s1
InChIKeyBSBWUYJCBKRJOE-AWEZNQCLSA-N
XLogP2.27
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 94812024) is methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NC[C@@H]2CCCN(C(C)C)C2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is BSBWUYJCBKRJOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-11(2)21-8-6-7-14(10-21)9-19-17(22)16-12(3)15(13(4)20-16)18(23)24-5/h11,14,20H,6-10H2,1-5H3,(H,19,22)/t14-/m0/s1.
What are the key properties of methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 94812024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).