butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate

C20H26BrNO6 — CID 118279756

IUPACbutyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@H](Cc1ccc(Br)cc1)CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H26BrNO6/c1-4-5-10-26-19(25)22-15(11-13-6-8-14(21)9-7-13)12-16-17(23)27-20(2,3)28-18(16)24/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyZAQWUXFOHQWVFT-OAHLLOKOSA-N
MW456.33 g/mol
LogP3.73
Rot. Bonds8

About butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate

butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate (PubChem CID 118279756) has the molecular formula C20H26BrNO6 and a molecular weight of 456.33 g/mol. Its IUPAC name is butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
PubChem CID118279756
Molecular FormulaC20H26BrNO6
Molecular Weight456.33 g/mol
Exact Mass455.09
IUPAC Namebutyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@H](Cc1ccc(Br)cc1)CC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H26BrNO6/c1-4-5-10-26-19(25)22-15(11-13-6-8-14(21)9-7-13)12-16-17(23)27-20(2,3)28-18(16)24/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyZAQWUXFOHQWVFT-OAHLLOKOSA-N
XLogP3.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate?
The IUPAC name of butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate (CID 118279756) is butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate is CCCCOC(=O)N[C@H](Cc1ccc(Br)cc1)CC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate?
The InChIKey is ZAQWUXFOHQWVFT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26BrNO6/c1-4-5-10-26-19(25)22-15(11-13-6-8-14(21)9-7-13)12-16-17(23)27-20(2,3)28-18(16)24/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,22,25)/t15-/m1/s1.
What are the key properties of butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate?
butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate has a molecular weight of 456.33 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2S)-1-(4-bromophenyl)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 118279756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).