methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate

C16H16N2O4 — CID 99634320

IUPACmethyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CC1
InChIInChI=1S/C16H16N2O4/c1-21-15(20)16(6-7-16)14(19)17-10-4-5-11-12(8-10)22-13(18-11)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,19)
InChIKeyUHRZEEWIHCKIBY-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.60
Rot. Bonds4

About methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate

methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate (PubChem CID 99634320) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate
PubChem CID99634320
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CC1
InChIInChI=1S/C16H16N2O4/c1-21-15(20)16(6-7-16)14(19)17-10-4-5-11-12(8-10)22-13(18-11)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,19)
InChIKeyUHRZEEWIHCKIBY-UHFFFAOYSA-N
XLogP2.60
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-amino-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119342258
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-(methylamino)acetamide
CID 83627413
3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid
CID 122099672
3-amino-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)propanamide
CID 83627412
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111926785
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 71860884
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 71860738
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
CID 111859352
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3-pyridin-2-ylpropanamide
CID 71976114
4-(aminomethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)oxane-4-carboxamide;hydrochloride
CID 120924638
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119342235
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-pyrrolidin-3-ylpiperidine-1-carboxamide
CID 128752639

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate (CID 99634320) is methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CC1.
What is the InChIKey of methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is UHRZEEWIHCKIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-15(20)16(6-7-16)14(19)17-10-4-5-11-12(8-10)22-13(18-11)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,19).
What are the key properties of methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate?
methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 99634320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).