methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate

C16H19NO4 — CID 162404598

IUPACmethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate
SMILESCOC(=O)C#CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(19)17(11-10-14(18)20-4)12-13-8-6-5-7-9-13/h5-9H,12H2,1-4H3
InChIKeyNDQRMKRCMHJZII-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.56
Rot. Bonds2

About methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate

methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate (PubChem CID 162404598) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate
PubChem CID162404598
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate
SMILESCOC(=O)C#CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(19)17(11-10-14(18)20-4)12-13-8-6-5-7-9-13/h5-9H,12H2,1-4H3
InChIKeyNDQRMKRCMHJZII-UHFFFAOYSA-N
XLogP2.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Encyprate
CID 17298
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
tert-Butyl Benzylcarbamate
CID 4615331
Tert-butyl N-benzyl-N-(2-hydroxyethyl)carbamate
CID 10753247
Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
3-(Dimethylamino)butyl benzyl(methyl)carbamate
CID 44570008
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354
Ammonium, benzyltriethyl-, acetate
CID 52126
3-(Benzyl(tert-butoxycarbonyl)amino)propanoic acid
CID 2760953
(4-Ethynyl-benzyl) methyl carbamic acid methyl ester
CID 58615933
Benzyltrimethylammonium acetate
CID 13086341

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate?
The IUPAC name of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate (CID 162404598) is methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate.
What is the SMILES notation for methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate?
The canonical SMILES for methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate is COC(=O)C#CN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate?
The InChIKey is NDQRMKRCMHJZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,3)21-15(19)17(11-10-14(18)20-4)12-13-8-6-5-7-9-13/h5-9H,12H2,1-4H3.
What are the key properties of methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate?
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate has a molecular weight of 289.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-ynoate is sourced from PubChem (CID 162404598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).