methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride

C20H30ClN3O4 — CID 163333972

IUPACmethyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](N)[C@H](OC)C3)CC2)cc1.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-26-18-13-15(5-8-17(18)21)19(24)23-11-9-22(10-12-23)16-6-3-14(4-7-16)20(25)27-2;/h3-4,6-7,15,17-18H,5,8-13,21H2,1-2H3;1H/t15-,17+,18+;/m0./s1
InChIKeyLELNGXPITHIFSK-FLCXFYETSA-N
MW411.93 g/mol
LogP1.69
Rot. Bonds4

About methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride

methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride (PubChem CID 163333972) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride
PubChem CID163333972
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Namemethyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](N)[C@H](OC)C3)CC2)cc1.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-26-18-13-15(5-8-17(18)21)19(24)23-11-9-22(10-12-23)16-6-3-14(4-7-16)20(25)27-2;/h3-4,6-7,15,17-18H,5,8-13,21H2,1-2H3;1H/t15-,17+,18+;/m0./s1
InChIKeyLELNGXPITHIFSK-FLCXFYETSA-N
XLogP1.69
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate
CID 154819158
methyl 4-[4-[(3R,4R)-4-hydroxy-1-methylpiperidine-3-carbonyl]piperazin-1-yl]benzoate
CID 157014897
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
methyl 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
CID 113104537
4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
CID 68549109
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 155915876
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
CID 110406768
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109147465
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789
[(1S,3S)-3-aminocyclopentyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 124691079
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride (CID 163333972) is methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride is COC(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](N)[C@H](OC)C3)CC2)cc1.Cl.
What is the InChIKey of methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride?
The InChIKey is LELNGXPITHIFSK-FLCXFYETSA-N. The full InChI is InChI=1S/C20H29N3O4.ClH/c1-26-18-13-15(5-8-17(18)21)19(24)23-11-9-22(10-12-23)16-6-3-14(4-7-16)20(25)27-2;/h3-4,6-7,15,17-18H,5,8-13,21H2,1-2H3;1H/t15-,17+,18+;/m0./s1.
What are the key properties of methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride?
methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride is sourced from PubChem (CID 163333972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).