4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid

C16H21N3O4 — CID 91480032

IUPAC4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCC(N=O)c1ccc(C(=O)NCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21N3O4/c1-11(18-23)13-2-4-14(5-3-13)15(20)17-10-12-6-8-19(9-7-12)16(21)22/h2-5,11-12H,6-10H2,1H3,(H,17,20)(H,21,22)
InChIKeySCXOTIAEUZQFIA-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.63
Rot. Bonds5

About 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid

4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 91480032) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID91480032
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCC(N=O)c1ccc(C(=O)NCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21N3O4/c1-11(18-23)13-2-4-14(5-3-13)15(20)17-10-12-6-8-19(9-7-12)16(21)22/h2-5,11-12H,6-10H2,1H3,(H,17,20)(H,21,22)
InChIKeySCXOTIAEUZQFIA-UHFFFAOYSA-N
XLogP2.63
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-(2,2,2-trifluoro-1-hydroxyethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 91475871
4-[[[4-(2-hydroxypropan-2-yl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 90981749
4-[[(6-oxo-1H-pyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90818078
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]-6-oxopyran-3-carboxamide
CID 164688722
4-hydroxy-N-[[1-(2-phenylsulfanylacetyl)piperidin-4-yl]methyl]benzamide
CID 58933809
4-methoxy-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide
CID 16895405
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955
N-[(1-acetylpiperidin-4-yl)methyl]-4-[[ethyl(propan-2-yl)amino]methyl]benzamide
CID 167972606
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid (CID 91480032) is 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid is CC(N=O)c1ccc(C(=O)NCC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is SCXOTIAEUZQFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11(18-23)13-2-4-14(5-3-13)15(20)17-10-12-6-8-19(9-7-12)16(21)22/h2-5,11-12H,6-10H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid?
4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(1-nitrosoethyl)benzoyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91480032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).