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

C20H29N3O4 — CID 154819158

IUPACmethyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](N)[C@H](OC)C3)CC2)cc1
InChIInChI=1S/C20H29N3O4/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/t15-,17+,18+/m0/s1
InChIKeyFTZMIARWLBVKJO-CGTJXYLNSA-N
MW375.47 g/mol
LogP1.26
Rot. Bonds4

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

methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate (PubChem CID 154819158) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate
PubChem CID154819158
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namemethyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](N)[C@H](OC)C3)CC2)cc1
InChIInChI=1S/C20H29N3O4/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/t15-,17+,18+/m0/s1
InChIKeyFTZMIARWLBVKJO-CGTJXYLNSA-N
XLogP1.26
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate;hydrochloride
CID 163333972
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
[(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
4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
CID 68549109
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?
The IUPAC name of methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate (CID 154819158) is methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](N)[C@H](OC)C3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate?
The InChIKey is FTZMIARWLBVKJO-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H29N3O4/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/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?
methyl 4-[4-[(1S,3R,4R)-4-amino-3-methoxycyclohexanecarbonyl]piperazin-1-yl]benzoate has a molecular weight of 375.47 g/mol, XLogP of 1.26, 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 is sourced from PubChem (CID 154819158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).