trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

C16H19BrNO3- — CID 7315021

IUPACtrans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)Nc2ccc(Br)cc2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C16H20BrNO3/c1-15(2)12(8-9-16(15,3)14(20)21)13(19)18-11-6-4-10(17)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H,20,21)/p-1/t12-,16+/m0/s1
InChIKeyNAQKTSMBPWSBHC-BLLLJJGKSA-M
MW353.24 g/mol
LogP2.58
Rot. Bonds3

About trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 7315021) has the molecular formula C16H19BrNO3- and a molecular weight of 353.24 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID7315021
Molecular FormulaC16H19BrNO3-
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC Nametrans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)Nc2ccc(Br)cc2)CC[C@]1(C)C(=O)[O-]
InChIInChI=1S/C16H20BrNO3/c1-15(2)12(8-9-16(15,3)14(20)21)13(19)18-11-6-4-10(17)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H,20,21)/p-1/t12-,16+/m0/s1
InChIKeyNAQKTSMBPWSBHC-BLLLJJGKSA-M
XLogP2.58
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (CID 7315021) is trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is CC1(C)[C@H](C(=O)Nc2ccc(Br)cc2)CC[C@]1(C)C(=O)[O-].
What is the InChIKey of trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is NAQKTSMBPWSBHC-BLLLJJGKSA-M. The full InChI is InChI=1S/C16H20BrNO3/c1-15(2)12(8-9-16(15,3)14(20)21)13(19)18-11-6-4-10(17)5-7-11/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H,20,21)/p-1/t12-,16+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 353.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 7315021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).