1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate

C21H35N3O6 — CID 159344161

IUPAC1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCNC(=O)OCC(C)OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCC#N)C1
InChIInChI=1S/C21H35N3O6/c1-15(12-29-18(26)23-5)30-17(25)9-16-10-20(2,3)13-21(4,11-16)14-24-19(27)28-8-6-7-22/h15-16H,6,8-14H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyBEHFRHVOSGMRNE-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.14
Rot. Bonds9

About 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate

1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate (PubChem CID 159344161) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Name1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate
PubChem CID159344161
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCNC(=O)OCC(C)OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCC#N)C1
InChIInChI=1S/C21H35N3O6/c1-15(12-29-18(26)23-5)30-17(25)9-16-10-20(2,3)13-21(4,11-16)14-24-19(27)28-8-6-7-22/h15-16H,6,8-14H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyBEHFRHVOSGMRNE-UHFFFAOYSA-N
XLogP3.14
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate?
The IUPAC name of 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate (CID 159344161) is 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate.
What is the SMILES notation for 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate?
The canonical SMILES for 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate is CNC(=O)OCC(C)OC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCC#N)C1.
What is the InChIKey of 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate?
The InChIKey is BEHFRHVOSGMRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-15(12-29-18(26)23-5)30-17(25)9-16-10-20(2,3)13-21(4,11-16)14-24-19(27)28-8-6-7-22/h15-16H,6,8-14H2,1-5H3,(H,23,26)(H,24,27).
What are the key properties of 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate?
1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate has a molecular weight of 425.53 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylcarbamoyloxy)propan-2-yl 2-[3-[(2-cyanoethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate is sourced from PubChem (CID 159344161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).