methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate

C16H26N4O3 — CID 120911626

IUPACmethyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCCCC2CNC(=O)CCN)c[nH]1
InChIInChI=1S/C16H26N4O3/c1-23-16(22)14-8-12(9-18-14)11-20-7-3-2-4-13(20)10-19-15(21)5-6-17/h8-9,13,18H,2-7,10-11,17H2,1H3,(H,19,21)
InChIKeyBMYQJYQCCJQRPB-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.62
Rot. Bonds7

About methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 120911626) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID120911626
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Namemethyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCCCC2CNC(=O)CCN)c[nH]1
InChIInChI=1S/C16H26N4O3/c1-23-16(22)14-8-12(9-18-14)11-20-7-3-2-4-13(20)10-19-15(21)5-6-17/h8-9,13,18H,2-7,10-11,17H2,1H3,(H,19,21)
InChIKeyBMYQJYQCCJQRPB-UHFFFAOYSA-N
XLogP0.62
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

3-amino-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581429
3-amino-N-[[1-(naphthalen-2-ylmethyl)piperidin-2-yl]methyl]propanamide
CID 120581409
3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581326
3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911335
3-amino-N-[[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911055
3-amino-N-[[1-[(3-ethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911453
3-amino-N-[[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120910974
3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910957
3-amino-N-[[1-(thiophen-3-ylmethyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910961
3-amino-N-[[1-[(3-hydroxy-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911276
3-amino-N-[[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911201
3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate (CID 120911626) is methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN2CCCCC2CNC(=O)CCN)c[nH]1.
What is the InChIKey of methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BMYQJYQCCJQRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-23-16(22)14-8-12(9-18-14)11-20-7-3-2-4-13(20)10-19-15(21)5-6-17/h8-9,13,18H,2-7,10-11,17H2,1H3,(H,19,21).
What are the key properties of methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 120911626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).