2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid

C18H29N3O4 — CID 114273622

IUPAC2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(CNCC2CCCCN2C(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C18H29N3O4/c1-12-15(16(22)23)9-13(20-12)10-19-11-14-7-5-6-8-21(14)17(24)25-18(2,3)4/h9,14,19-20H,5-8,10-11H2,1-4H3,(H,22,23)
InChIKeyOFBNVBIMNNGNRY-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.90
Rot. Bonds5

About 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid

2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 114273622) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID114273622
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(CNCC2CCCCN2C(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C18H29N3O4/c1-12-15(16(22)23)9-13(20-12)10-19-11-14-7-5-6-8-21(14)17(24)25-18(2,3)4/h9,14,19-20H,5-8,10-11H2,1-4H3,(H,22,23)
InChIKeyOFBNVBIMNNGNRY-UHFFFAOYSA-N
XLogP2.90
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[[(3-methyl-4-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634508
tert-butyl 2-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103778032
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594
tert-butyl 2-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103698775
tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246835
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106638640
tert-butyl 2-[[(4-methyl-3-pyridinyl)methylamino]methyl]piperidine-1-carboxylate
CID 106634517
tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 106633702
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid (CID 114273622) is 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(CNCC2CCCCN2C(=O)OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is OFBNVBIMNNGNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-12-15(16(22)23)9-13(20-12)10-19-11-14-7-5-6-8-21(14)17(24)25-18(2,3)4/h9,14,19-20H,5-8,10-11H2,1-4H3,(H,22,23).
What are the key properties of 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid?
2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 114273622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).