methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate

C19H23ClN4O4 — CID 176708245

IUPACmethyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](N(C(=O)NCc2noc3ccc(Cl)cc23)C2CC2)C1
InChIInChI=1S/C19H23ClN4O4/c1-27-19(26)23-8-2-3-14(11-23)24(13-5-6-13)18(25)21-10-16-15-9-12(20)4-7-17(15)28-22-16/h4,7,9,13-14H,2-3,5-6,8,10-11H2,1H3,(H,21,25)/t14-/m1/s1
InChIKeyJFUHNORBGZUGPD-CQSZACIVSA-N
MW406.87 g/mol
LogP3.39
Rot. Bonds4

About methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate

methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate (PubChem CID 176708245) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate
PubChem CID176708245
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Namemethyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](N(C(=O)NCc2noc3ccc(Cl)cc23)C2CC2)C1
InChIInChI=1S/C19H23ClN4O4/c1-27-19(26)23-8-2-3-14(11-23)24(13-5-6-13)18(25)21-10-16-15-9-12(20)4-7-17(15)28-22-16/h4,7,9,13-14H,2-3,5-6,8,10-11H2,1H3,(H,21,25)/t14-/m1/s1
InChIKeyJFUHNORBGZUGPD-CQSZACIVSA-N
XLogP3.39
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
CID 176708322
3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea
CID 176708213
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 171091996
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
3-[cyclopropyl(2H-indazol-3-ylmethylcarbamoyl)amino]-N-methylpiperidine-1-carboxamide
CID 176708224
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
CID 168958303
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
CID 170011355
3-(1,2-benzoxazol-3-ylmethyl)-1-cyclohexyl-1-methylurea
CID 20901318
1-cyclopropyl-1-[(3R)-1-[(3R)-oxolane-3-carbonyl]piperidin-3-yl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 165119637
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
CID 165119777

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate (CID 176708245) is methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate is COC(=O)N1CCC[C@@H](N(C(=O)NCc2noc3ccc(Cl)cc23)C2CC2)C1.
What is the InChIKey of methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate?
The InChIKey is JFUHNORBGZUGPD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-27-19(26)23-8-2-3-14(11-23)24(13-5-6-13)18(25)21-10-16-15-9-12(20)4-7-17(15)28-22-16/h4,7,9,13-14H,2-3,5-6,8,10-11H2,1H3,(H,21,25)/t14-/m1/s1.
What are the key properties of methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate?
methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate is sourced from PubChem (CID 176708245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).