trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid

C16H18BrNO3 — CID 167843832

IUPACtrans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C1CN(C(=O)CCc2ccc(Br)cc2)C1
InChIInChI=1S/C16H18BrNO3/c17-12-4-1-10(2-5-12)3-6-15(19)18-8-11(9-18)13-7-14(13)16(20)21/h1-2,4-5,11,13-14H,3,6-9H2,(H,20,21)/t13-,14+/m0/s1
InChIKeyBVBASBNNJCSMFE-UONOGXRCSA-N
MW352.23 g/mol
LogP2.56
Rot. Bonds5

About trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 167843832) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID167843832
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Nametrans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C1CN(C(=O)CCc2ccc(Br)cc2)C1
InChIInChI=1S/C16H18BrNO3/c17-12-4-1-10(2-5-12)3-6-15(19)18-8-11(9-18)13-7-14(13)16(20)21/h1-2,4-5,11,13-14H,3,6-9H2,(H,20,21)/t13-,14+/m0/s1
InChIKeyBVBASBNNJCSMFE-UONOGXRCSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108
1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one
CID 165435761
1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one
CID 56863969
1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 115341451
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-methylphenyl)propan-1-one
CID 66211414
4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid
CID 97324003
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
3-(4-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119492298
3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586896

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid (CID 167843832) is trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C1CN(C(=O)CCc2ccc(Br)cc2)C1.
What is the InChIKey of trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is BVBASBNNJCSMFE-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-12-4-1-10(2-5-12)3-6-15(19)18-8-11(9-18)13-7-14(13)16(20)21/h1-2,4-5,11,13-14H,3,6-9H2,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167843832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).