1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride

C14H25ClN2O4 — CID 76854057

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride
SMILESC=CCNC1CCN(C(=O)OC(C)(C)C)CC1C(=O)O.Cl
InChIInChI=1S/C14H24N2O4.ClH/c1-5-7-15-11-6-8-16(9-10(11)12(17)18)13(19)20-14(2,3)4;/h5,10-11,15H,1,6-9H2,2-4H3,(H,17,18);1H
InChIKeyJWAOQFLBHKLTQC-UHFFFAOYSA-N
MW320.82 g/mol
LogP1.89
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride (PubChem CID 76854057) has the molecular formula C14H25ClN2O4 and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride
PubChem CID76854057
Molecular FormulaC14H25ClN2O4
Molecular Weight320.82 g/mol
Exact Mass320.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride
SMILESC=CCNC1CCN(C(=O)OC(C)(C)C)CC1C(=O)O.Cl
InChIInChI=1S/C14H24N2O4.ClH/c1-5-7-15-11-6-8-16(9-10(11)12(17)18)13(19)20-14(2,3)4;/h5,10-11,15H,1,6-9H2,2-4H3,(H,17,18);1H
InChIKeyJWAOQFLBHKLTQC-UHFFFAOYSA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylmethylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 154574961
4-(cyclopropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76854085
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76853997
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440735
(3R,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440731
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
CID 129493476
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(propylamino)piperidine-1,3-dicarboxylate
CID 129493378

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride (CID 76854057) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride is C=CCNC1CCN(C(=O)OC(C)(C)C)CC1C(=O)O.Cl.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is JWAOQFLBHKLTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4.ClH/c1-5-7-15-11-6-8-16(9-10(11)12(17)18)13(19)20-14(2,3)4;/h5,10-11,15H,1,6-9H2,2-4H3,(H,17,18);1H.
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 76854057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).