[2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid

C19H25BrN2O4 — CID 172683614

IUPAC[2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC2(CC(Oc3cc(Br)ccc3C(N)=O)C2)C1
InChIInChI=1S/C19H25BrN2O4/c1-18(2,3)22(17(24)25)12-7-19(8-12)9-13(10-19)26-15-6-11(20)4-5-14(15)16(21)23/h4-6,12-13H,7-10H2,1-3H3,(H2,21,23)(H,24,25)
InChIKeyASUHZTRUDZSVPA-UHFFFAOYSA-N
MW425.32 g/mol
LogP4.02
Rot. Bonds4

About [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid

[2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid (PubChem CID 172683614) has the molecular formula C19H25BrN2O4 and a molecular weight of 425.32 g/mol. Its IUPAC name is [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid
PubChem CID172683614
Molecular FormulaC19H25BrN2O4
Molecular Weight425.32 g/mol
Exact Mass424.10
IUPAC Name[2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC2(CC(Oc3cc(Br)ccc3C(N)=O)C2)C1
InChIInChI=1S/C19H25BrN2O4/c1-18(2,3)22(17(24)25)12-7-19(8-12)9-13(10-19)26-15-6-11(20)4-5-14(15)16(21)23/h4-6,12-13H,7-10H2,1-3H3,(H2,21,23)(H,24,25)
InChIKeyASUHZTRUDZSVPA-UHFFFAOYSA-N
XLogP4.02
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-cyclopentyloxybenzoic acid
CID 60763632
1-(4-bromo-2-cyclopentyloxyphenyl)ethanone
CID 70085923
2-(2-aminocyclohexyl)oxy-4-bromobenzamide
CID 114907115
[(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid
CID 121249230
1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
CID 114341240
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573
[2-(2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]carbamic acid
CID 130229905
4-bromo-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 114903690
1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
CID 82971444
2-(5-bromo-2-carbamoyl-N-cyclopentylanilino)acetic acid
CID 114900912
4-bromo-N'-hydroxy-2-(4-methylcyclohexyl)oxybenzenecarboximidamide
CID 114904230
4-(6-aminospiro[3.3]heptan-2-yl)oxypyridine-3-carboxamide
CID 137406172

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid?
The IUPAC name of [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid (CID 172683614) is [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid?
The canonical SMILES for [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CC2(CC(Oc3cc(Br)ccc3C(N)=O)C2)C1.
What is the InChIKey of [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid?
The InChIKey is ASUHZTRUDZSVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O4/c1-18(2,3)22(17(24)25)12-7-19(8-12)9-13(10-19)26-15-6-11(20)4-5-14(15)16(21)23/h4-6,12-13H,7-10H2,1-3H3,(H2,21,23)(H,24,25).
What are the key properties of [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid?
[2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid has a molecular weight of 425.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 172683614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).