(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate

C21H26BrNO3 — CID 8528544

IUPAC(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO3/c22-18-3-1-14(2-4-18)13-26-19(24)5-6-23-20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h1-4,15-17H,5-13H2,(H,23,25)
InChIKeyOBCTXJCNITWHQX-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.22
Rot. Bonds6

About (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate

(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate (PubChem CID 8528544) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate
PubChem CID8528544
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO3/c22-18-3-1-14(2-4-18)13-26-19(24)5-6-23-20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h1-4,15-17H,5-13H2,(H,23,25)
InChIKeyOBCTXJCNITWHQX-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
(2-amino-2-oxoethyl) 3-(adamantane-1-carbonylamino)propanoate
CID 8528535
(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate
CID 82823491
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8529028
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528825
2-tert-butylsulfanylethyl 3-(adamantane-1-carbonylamino)propanoate
CID 86944040
N-[3-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 31835828
N-(3-amino-3-hydroxyiminopropyl)adamantane-1-carboxamide
CID 76952741
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528272
1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 7190791

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate (CID 8528544) is (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate is O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate?
The InChIKey is OBCTXJCNITWHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c22-18-3-1-14(2-4-18)13-26-19(24)5-6-23-20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h1-4,15-17H,5-13H2,(H,23,25).
What are the key properties of (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate?
(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate has a molecular weight of 420.35 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8528544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).