methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate

C16H19N3O3 — CID 99636066

IUPACmethyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N[C@H](C)c2nc3ccccc3n2C)CC1
InChIInChI=1S/C16H19N3O3/c1-10(17-14(20)16(8-9-16)15(21)22-3)13-18-11-6-4-5-7-12(11)19(13)2/h4-7,10H,8-9H2,1-3H3,(H,17,20)/t10-/m1/s1
InChIKeyWPLCGOQBCOCUIM-SNVBAGLBSA-N
MW301.35 g/mol
LogP1.70
Rot. Bonds4

About methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate

methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 99636066) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID99636066
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N[C@H](C)c2nc3ccccc3n2C)CC1
InChIInChI=1S/C16H19N3O3/c1-10(17-14(20)16(8-9-16)15(21)22-3)13-18-11-6-4-5-7-12(11)19(13)2/h4-7,10H,8-9H2,1-3H3,(H,17,20)/t10-/m1/s1
InChIKeyWPLCGOQBCOCUIM-SNVBAGLBSA-N
XLogP1.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.70
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

2-methoxy-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 751110
4-(4-methoxyphenyl)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 86207187
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
2,2-dimethyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751106
N-methoxy-1-(1-methylbenzimidazol-2-yl)ethanamine
CID 82706490
2-(4-ethoxyphenyl)-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 95772905
2-(2-methoxyethylamino)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 119890038
2-acetyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 124608305
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 751118
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 4082682
3-methoxy-N-[1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 17010086
2-[1-(1-methylbenzimidazol-2-yl)ethylamino]propanamide
CID 43545364

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate (CID 99636066) is methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N[C@H](C)c2nc3ccccc3n2C)CC1.
What is the InChIKey of methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is WPLCGOQBCOCUIM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10(17-14(20)16(8-9-16)15(21)22-3)13-18-11-6-4-5-7-12(11)19(13)2/h4-7,10H,8-9H2,1-3H3,(H,17,20)/t10-/m1/s1.
What are the key properties of methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate?
methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 99636066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).