4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid

C17H28N2O6 — CID 22238393

IUPAC4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
SMILESC=CCC(CC1CCN(C(=O)O)CC1)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H28N2O6/c1-5-8-17(13(20)21,18-14(22)25-16(2,3)4)11-12-6-9-19(10-7-12)15(23)24/h5,12H,1,6-11H2,2-4H3,(H,18,22)(H,20,21)(H,23,24)
InChIKeyDNJQSZDMOITMQB-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.69
Rot. Bonds6

About 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid

4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid (PubChem CID 22238393) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
PubChem CID22238393
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Name4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
SMILESC=CCC(CC1CCN(C(=O)O)CC1)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H28N2O6/c1-5-8-17(13(20)21,18-14(22)25-16(2,3)4)11-12-6-9-19(10-7-12)15(23)24/h5,12H,1,6-11H2,2-4H3,(H,18,22)(H,20,21)(H,23,24)
InChIKeyDNJQSZDMOITMQB-UHFFFAOYSA-N
XLogP2.69
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((Tert-butoxy)carbonyl)-2-(prop-2-en-1-yl)piperidine-2-carboxylic acid
CID 11161531
(S)-3-(1-acryloylpiperidin-4-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 71457506
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-2-pent-4-enylhept-6-enoic acid
CID 132580130
4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
CID 21015101
4-[2-Methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
CID 22238426
2-[2-Methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
CID 22238469
2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(pent-4-enoxycarbonylamino)acetic acid
CID 57617089
(2S,4R)-4-[(E)-but-2-enyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 66862540
(2S,4R)-4-but-2-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 66862541
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(piperidin-4-ylmethyl)pent-4-enoic acid
CID 69552866
(2S)-2-[2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
CID 69651200
2-[(2S)-2-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid
CID 69651203

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid (CID 22238393) is 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid is C=CCC(CC1CCN(C(=O)O)CC1)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
The InChIKey is DNJQSZDMOITMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O6/c1-5-8-17(13(20)21,18-14(22)25-16(2,3)4)11-12-6-9-19(10-7-12)15(23)24/h5,12H,1,6-11H2,2-4H3,(H,18,22)(H,20,21)(H,23,24).
What are the key properties of 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid?
4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22238393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).