cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate

C18H23N3O4 — CID 125129936

IUPACcis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C18H23N3O4/c1-12-4-3-5-13(10-12)19-18(24)21-8-6-20(7-9-21)16(22)14-11-15(14)17(23)25-2/h3-5,10,14-15H,6-9,11H2,1-2H3,(H,19,24)/t14-,15+/m0/s1
InChIKeyKXTCPVSQEWODJM-LSDHHAIUSA-N
MW345.40 g/mol
LogP1.48
Rot. Bonds3

About cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate (PubChem CID 125129936) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate
PubChem CID125129936
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namecis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C18H23N3O4/c1-12-4-3-5-13(10-12)19-18(24)21-8-6-20(7-9-21)16(22)14-11-15(14)17(23)25-2/h3-5,10,14-15H,6-9,11H2,1-2H3,(H,19,24)/t14-,15+/m0/s1
InChIKeyKXTCPVSQEWODJM-LSDHHAIUSA-N
XLogP1.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119183557
2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 109139044
methyl 4-[(3-methylphenyl)carbamoyl]morpholine-2-carboxylate
CID 78927184
N-(3-methylphenyl)-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109139237
4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 120988658
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
4-(3-methoxyphenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 16645833
(3S,4R)-3,4-dihydroxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 79411041
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755
1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 16645831

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate (CID 125129936) is cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)Nc2cccc(C)c2)CC1.
What is the InChIKey of cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is KXTCPVSQEWODJM-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-4-3-5-13(10-12)19-18(24)21-8-6-20(7-9-21)16(22)14-11-15(14)17(23)25-2/h3-5,10,14-15H,6-9,11H2,1-2H3,(H,19,24)/t14-,15+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 125129936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).