trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide

C18H22BrNO2 — CID 97010988

IUPACtrans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide
SMILESO=C(NC1(c2cccc(Br)c2)CCOCC1)[C@@H]1C[C@@H]1C1CC1
InChIInChI=1S/C18H22BrNO2/c19-14-3-1-2-13(10-14)18(6-8-22-9-7-18)20-17(21)16-11-15(16)12-4-5-12/h1-3,10,12,15-16H,4-9,11H2,(H,20,21)/t15-,16-/m1/s1
InChIKeyLEKPYSIDTQNNEY-HZPDHXFCSA-N
MW364.28 g/mol
LogP3.62
Rot. Bonds4

About trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide (PubChem CID 97010988) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide
PubChem CID97010988
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Nametrans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide
SMILESO=C(NC1(c2cccc(Br)c2)CCOCC1)[C@@H]1C[C@@H]1C1CC1
InChIInChI=1S/C18H22BrNO2/c19-14-3-1-2-13(10-14)18(6-8-22-9-7-18)20-17(21)16-11-15(16)12-4-5-12/h1-3,10,12,15-16H,4-9,11H2,(H,20,21)/t15-,16-/m1/s1
InChIKeyLEKPYSIDTQNNEY-HZPDHXFCSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide (CID 97010988) is trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide is O=C(NC1(c2cccc(Br)c2)CCOCC1)[C@@H]1C[C@@H]1C1CC1.
What is the InChIKey of trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide?
The InChIKey is LEKPYSIDTQNNEY-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H22BrNO2/c19-14-3-1-2-13(10-14)18(6-8-22-9-7-18)20-17(21)16-11-15(16)12-4-5-12/h1-3,10,12,15-16H,4-9,11H2,(H,20,21)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide has a molecular weight of 364.28 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide is sourced from PubChem (CID 97010988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).