methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate

C21H22BrNO4 — CID 11133799

IUPACmethyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate
SMILESCOC(=O)/C(Br)=C/CCN(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22BrNO4/c1-26-20(24)19(22)13-8-14-23(15-17-9-4-2-5-10-17)21(25)27-16-18-11-6-3-7-12-18/h2-7,9-13H,8,14-16H2,1H3/b19-13-
InChIKeyMIQSKQQQMNYYPE-UYRXBGFRSA-N
MW432.31 g/mol
LogP4.67
Rot. Bonds8

About methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate

methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate (PubChem CID 11133799) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate
PubChem CID11133799
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Namemethyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate
SMILESCOC(=O)/C(Br)=C/CCN(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22BrNO4/c1-26-20(24)19(22)13-8-14-23(15-17-9-4-2-5-10-17)21(25)27-16-18-11-6-3-7-12-18/h2-7,9-13H,8,14-16H2,1H3/b19-13-
InChIKeyMIQSKQQQMNYYPE-UYRXBGFRSA-N
XLogP4.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-amino-N-benzylcarbamate;hydrochloride
CID 172789622
2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 18423744
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate
CID 155937271
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
benzyl N-ethyl-N-propylcarbamate
CID 126656974

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate?
The IUPAC name of methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate (CID 11133799) is methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate.
What is the SMILES notation for methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate?
The canonical SMILES for methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate is COC(=O)/C(Br)=C/CCN(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate?
The InChIKey is MIQSKQQQMNYYPE-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-26-20(24)19(22)13-8-14-23(15-17-9-4-2-5-10-17)21(25)27-16-18-11-6-3-7-12-18/h2-7,9-13H,8,14-16H2,1H3/b19-13-.
What are the key properties of methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate?
methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate has a molecular weight of 432.31 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate is sourced from PubChem (CID 11133799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).