4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid

C14H21N3O3 — CID 90695043

IUPAC4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid
SMILESCc1cc(C(=O)NCC2CCN(C(=O)O)CC2)c(C)[nH]1
InChIInChI=1S/C14H21N3O3/c1-9-7-12(10(2)16-9)13(18)15-8-11-3-5-17(6-4-11)14(19)20/h7,11,16H,3-6,8H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyXDVVPYPFLZYFCT-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.75
Rot. Bonds3

About 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid

4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 90695043) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID90695043
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid
SMILESCc1cc(C(=O)NCC2CCN(C(=O)O)CC2)c(C)[nH]1
InChIInChI=1S/C14H21N3O3/c1-9-7-12(10(2)16-9)13(18)15-8-11-3-5-17(6-4-11)14(19)20/h7,11,16H,3-6,8H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyXDVVPYPFLZYFCT-UHFFFAOYSA-N
XLogP1.75
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[4-(2-hydroxypropan-2-yl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 90981749
N-[(1-acetylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 110736135
4-[[(6-oxo-1H-pyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90818078
4-[[(3-methylimidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 91092314
4-[(cyclopropylmethylamino)methyl]piperidine-1-carboxylic acid
CID 22047936
N-[(1-acetylpiperidin-4-yl)methyl]-1,6-dimethyl-4-oxopyridine-3-carboxamide
CID 118775630
4-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carboxylic acid
CID 154500129
4-[(1,3-oxazole-5-carbonylamino)methyl]piperidine-1-carboxylic acid
CID 90706752
N-butan-2-yl-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 110766106
4-[[(2-methylsulfonylpyrimidine-4-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90775535
4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 91480032
4-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90895817

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid (CID 90695043) is 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid is Cc1cc(C(=O)NCC2CCN(C(=O)O)CC2)c(C)[nH]1.
What is the InChIKey of 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is XDVVPYPFLZYFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-7-12(10(2)16-9)13(18)15-8-11-3-5-17(6-4-11)14(19)20/h7,11,16H,3-6,8H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid?
4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90695043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).