trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid

C14H14BrNO3 — CID 125131484

IUPACtrans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NC1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H14BrNO3/c15-9-3-1-8(2-4-9)14(5-6-14)16-12(17)10-7-11(10)13(18)19/h1-4,10-11H,5-7H2,(H,16,17)(H,18,19)/t10-,11-/m1/s1
InChIKeyFVDNMQWJVHYDLF-GHMZBOCLSA-N
MW324.17 g/mol
LogP2.28
Rot. Bonds4

About trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131484) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131484
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Nametrans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NC1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H14BrNO3/c15-9-3-1-8(2-4-9)14(5-6-14)16-12(17)10-7-11(10)13(18)19/h1-4,10-11H,5-7H2,(H,16,17)(H,18,19)/t10-,11-/m1/s1
InChIKeyFVDNMQWJVHYDLF-GHMZBOCLSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125131484) is trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)NC1(c2ccc(Br)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FVDNMQWJVHYDLF-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H14BrNO3/c15-9-3-1-8(2-4-9)14(5-6-14)16-12(17)10-7-11(10)13(18)19/h1-4,10-11H,5-7H2,(H,16,17)(H,18,19)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[1-(4-bromophenyl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).