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

C19H29ClN2O5 — CID 76853997

IUPAC4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCOc1cccc(CNC2CCN(C(=O)OC(C)(C)C)CC2C(=O)O)c1.Cl
InChIInChI=1S/C19H28N2O5.ClH/c1-19(2,3)26-18(24)21-9-8-16(15(12-21)17(22)23)20-11-13-6-5-7-14(10-13)25-4;/h5-7,10,15-16,20H,8-9,11-12H2,1-4H3,(H,22,23);1H
InChIKeyUXMGIWWMTNCOKB-UHFFFAOYSA-N
MW400.90 g/mol
LogP2.92
Rot. Bonds5

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

4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 76853997) has the molecular formula C19H29ClN2O5 and a molecular weight of 400.90 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID76853997
Molecular FormulaC19H29ClN2O5
Molecular Weight400.90 g/mol
Exact Mass400.18
IUPAC Name4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCOc1cccc(CNC2CCN(C(=O)OC(C)(C)C)CC2C(=O)O)c1.Cl
InChIInChI=1S/C19H28N2O5.ClH/c1-19(2,3)26-18(24)21-9-8-16(15(12-21)17(22)23)20-11-13-6-5-7-14(10-13)25-4;/h5-7,10,15-16,20H,8-9,11-12H2,1-4H3,(H,22,23);1H
InChIKeyUXMGIWWMTNCOKB-UHFFFAOYSA-N
XLogP2.92
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440731
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440735
tert-butyl 3-[(3-methoxyphenyl)methylamino]azetidine-1-carboxylate
CID 63303226
4-(cyclopropylmethylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 154574961
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
tert-butyl (3S)-3-[3-(3-methoxyphenyl)propanoylamino]pyrrolidine-1-carboxylate
CID 96515811
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(prop-2-enylamino)piperidine-3-carboxylic acid;hydrochloride
CID 76854057
(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58006070
tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
CID 86648684
4-(cyclopropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76854085
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58005841

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride (CID 76853997) is 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride is COc1cccc(CNC2CCN(C(=O)OC(C)(C)C)CC2C(=O)O)c1.Cl.
What is the InChIKey of 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is UXMGIWWMTNCOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5.ClH/c1-19(2,3)26-18(24)21-9-8-16(15(12-21)17(22)23)20-11-13-6-5-7-14(10-13)25-4;/h5-7,10,15-16,20H,8-9,11-12H2,1-4H3,(H,22,23);1H.
What are the key properties of 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride?
4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 400.90 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 76853997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).