cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

C23H24BrN2O3- — CID 2430958

IUPACcis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C23H25BrN2O3/c1-22(2)17(12-13-23(22,3)21(28)29)20(27)26-19-7-5-4-6-18(19)25-14-15-8-10-16(24)11-9-15/h4-11,14,17H,12-13H2,1-3H3,(H,26,27)(H,28,29)/p-1/b25-14+/t17-,23-/m1/s1
InChIKeyCDDDKEJJDCTFII-PXMKGOGNSA-M
MW456.36 g/mol
LogP4.33
Rot. Bonds5

About cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 2430958) has the molecular formula C23H24BrN2O3- and a molecular weight of 456.36 g/mol. Its IUPAC name is cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID2430958
Molecular FormulaC23H24BrN2O3-
Molecular Weight456.36 g/mol
Exact Mass455.10
IUPAC Namecis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C23H25BrN2O3/c1-22(2)17(12-13-23(22,3)21(28)29)20(27)26-19-7-5-4-6-18(19)25-14-15-8-10-16(24)11-9-15/h4-11,14,17H,12-13H2,1-3H3,(H,26,27)(H,28,29)/p-1/b25-14+/t17-,23-/m1/s1
InChIKeyCDDDKEJJDCTFII-PXMKGOGNSA-M
XLogP4.33
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (CID 2430958) is cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is CC1(C)[C@@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@]1(C)C(=O)[O-].
What is the InChIKey of cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is CDDDKEJJDCTFII-PXMKGOGNSA-M. The full InChI is InChI=1S/C23H25BrN2O3/c1-22(2)17(12-13-23(22,3)21(28)29)20(27)26-19-7-5-4-6-18(19)25-14-15-8-10-16(24)11-9-15/h4-11,14,17H,12-13H2,1-3H3,(H,26,27)(H,28,29)/p-1/b25-14+/t17-,23-/m1/s1.
What are the key properties of cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 456.36 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 2430958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).