butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate

C40H47BrN2O8 — CID 91271116

IUPACbutyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate
SMILESCCCCOC(=O)C(Br)Cc1ccccc1.CCCCOC(=O)C(Cc1ccccc1)NC(=O)Oc1ccccc1.NC(=O)Oc1ccccc1
InChIInChI=1S/C20H23NO4.C13H17BrO2.C7H7NO2/c1-2-3-14-24-19(22)18(15-16-10-6-4-7-11-16)21-20(23)25-17-12-8-5-9-13-17;1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11;8-7(9)10-6-4-2-1-3-5-6/h4-13,18H,2-3,14-15H2,1H3,(H,21,23);4-8,12H,2-3,9-10H2,1H3;1-5H,(H2,8,9)
InChIKeyUIHKWUZNDAPBHR-UHFFFAOYSA-N
MW763.73 g/mol
LogP8.21
Rot. Bonds15

About butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate

butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate (PubChem CID 91271116) has the molecular formula C40H47BrN2O8 and a molecular weight of 763.73 g/mol. Its IUPAC name is butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate.

Molecular Properties

Compound Namebutyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate
PubChem CID91271116
Molecular FormulaC40H47BrN2O8
Molecular Weight763.73 g/mol
Exact Mass762.25
IUPAC Namebutyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate
SMILESCCCCOC(=O)C(Br)Cc1ccccc1.CCCCOC(=O)C(Cc1ccccc1)NC(=O)Oc1ccccc1.NC(=O)Oc1ccccc1
InChIInChI=1S/C20H23NO4.C13H17BrO2.C7H7NO2/c1-2-3-14-24-19(22)18(15-16-10-6-4-7-11-16)21-20(23)25-17-12-8-5-9-13-17;1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11;8-7(9)10-6-4-2-1-3-5-6/h4-13,18H,2-3,14-15H2,1H3,(H,21,23);4-8,12H,2-3,9-10H2,1H3;1-5H,(H2,8,9)
InChIKeyUIHKWUZNDAPBHR-UHFFFAOYSA-N
XLogP8.21
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.73
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate
CID 146513968
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865050
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477

Frequently Asked Questions

What is the IUPAC name of butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate?
The IUPAC name of butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate (CID 91271116) is butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate.
What is the SMILES notation for butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate?
The canonical SMILES for butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate is CCCCOC(=O)C(Br)Cc1ccccc1.CCCCOC(=O)C(Cc1ccccc1)NC(=O)Oc1ccccc1.NC(=O)Oc1ccccc1.
What is the InChIKey of butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate?
The InChIKey is UIHKWUZNDAPBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4.C13H17BrO2.C7H7NO2/c1-2-3-14-24-19(22)18(15-16-10-6-4-7-11-16)21-20(23)25-17-12-8-5-9-13-17;1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11;8-7(9)10-6-4-2-1-3-5-6/h4-13,18H,2-3,14-15H2,1H3,(H,21,23);4-8,12H,2-3,9-10H2,1H3;1-5H,(H2,8,9).
What are the key properties of butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate?
butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate has a molecular weight of 763.73 g/mol, XLogP of 8.21, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate is sourced from PubChem (CID 91271116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).