4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C18H26N2O4 — CID 45074216

IUPAC4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2N)(C(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(23)20-10-8-18(9-11-20,15(21)22)12-13-6-4-5-7-14(13)19/h4-7H,8-12,19H2,1-3H3,(H,21,22)
InChIKeyFJVRBLVIXYXDJA-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.91
Rot. Bonds3

About 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 45074216) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID45074216
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccccc2N)(C(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(23)20-10-8-18(9-11-20,15(21)22)12-13-6-4-5-7-14(13)19/h4-7H,8-12,19H2,1-3H3,(H,21,22)
InChIKeyFJVRBLVIXYXDJA-UHFFFAOYSA-N
XLogP2.91
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 45074121
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
4-[(3,5-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074210
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate
CID 122417502
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 45074216) is 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2ccccc2N)(C(=O)O)CC1.
What is the InChIKey of 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is FJVRBLVIXYXDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-17(2,3)24-16(23)20-10-8-18(9-11-20,15(21)22)12-13-6-4-5-7-14(13)19/h4-7H,8-12,19H2,1-3H3,(H,21,22).
What are the key properties of 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45074216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).