trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate

C15H23N3O3 — CID 99716354

IUPACtrans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@H]1NCc1noc(C2CC2)n1
InChIInChI=1S/C15H23N3O3/c1-20-15(19)11-5-3-2-4-6-12(11)16-9-13-17-14(21-18-13)10-7-8-10/h10-12,16H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyNWRHZLXACRRDQH-VXGBXAGGSA-N
MW293.37 g/mol
LogP2.16
Rot. Bonds5

About trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate

trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate (PubChem CID 99716354) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate
PubChem CID99716354
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nametrans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@H]1NCc1noc(C2CC2)n1
InChIInChI=1S/C15H23N3O3/c1-20-15(19)11-5-3-2-4-6-12(11)16-9-13-17-14(21-18-13)10-7-8-10/h10-12,16H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyNWRHZLXACRRDQH-VXGBXAGGSA-N
XLogP2.16
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate with MolForge

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Related Compounds

2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide
CID 71970433
Methyl 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate
CID 86799860
N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63350329
N-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63350368
N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63350369
N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 79959534
N-methyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 79965044
N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 82007809
N-methyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 82007893
N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 82008652
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine
CID 103151057
tert-butyl (3R)-6-cyclohexyl-3-{3-[(cyclopropylamino)methyl]-1,2,4-oxadiazol-5-yl}hexanoate
CID 16748072

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate (CID 99716354) is trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate is COC(=O)[C@@H]1CCCCC[C@H]1NCc1noc(C2CC2)n1.
What is the InChIKey of trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate?
The InChIKey is NWRHZLXACRRDQH-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-20-15(19)11-5-3-2-4-6-12(11)16-9-13-17-14(21-18-13)10-7-8-10/h10-12,16H,2-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate?
trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate is sourced from PubChem (CID 99716354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).