trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate

C24H32N2O2 — CID 142403461

IUPACtrans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1c1nc2ccccc2n1C1CC1
InChIInChI=1S/C24H32N2O2/c1-14(2)17-11-8-15(3)12-22(17)28-24(27)19-13-18(19)23-25-20-6-4-5-7-21(20)26(23)16-9-10-16/h4-7,14-19,22H,8-13H2,1-3H3/t15-,17+,18+,19+,22-/m1/s1
InChIKeyIOHBXCZNFGJYHU-FLAFYDAQSA-N
MW380.53 g/mol
LogP5.48
Rot. Bonds5

About trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate

trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate (PubChem CID 142403461) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate
PubChem CID142403461
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Nametrans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1c1nc2ccccc2n1C1CC1
InChIInChI=1S/C24H32N2O2/c1-14(2)17-11-8-15(3)12-22(17)28-24(27)19-13-18(19)23-25-20-6-4-5-7-21(20)26(23)16-9-10-16/h4-7,14-19,22H,8-13H2,1-3H3/t15-,17+,18+,19+,22-/m1/s1
InChIKeyIOHBXCZNFGJYHU-FLAFYDAQSA-N
XLogP5.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate (CID 142403461) is trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1c1nc2ccccc2n1C1CC1.
What is the InChIKey of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate?
The InChIKey is IOHBXCZNFGJYHU-FLAFYDAQSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-14(2)17-11-8-15(3)12-22(17)28-24(27)19-13-18(19)23-25-20-6-4-5-7-21(20)26(23)16-9-10-16/h4-7,14-19,22H,8-13H2,1-3H3/t15-,17+,18+,19+,22-/m1/s1.
What are the key properties of trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate?
trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 142403461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).