methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate

C17H19NO4 — CID 123847299

IUPACmethyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate
SMILESCOC(=O)C(C=C/C=N/[C@@H]1CCc2ccccc21)COC=O
InChIInChI=1S/C17H19NO4/c1-21-17(20)14(11-22-12-19)6-4-10-18-16-9-8-13-5-2-3-7-15(13)16/h2-7,10,12,14,16H,8-9,11H2,1H3/b6-4?,18-10+/t14?,16-/m1/s1
InChIKeyKTSSEDQJNPEKPO-KDYZGFRQSA-N
MW301.34 g/mol
LogP2.26
Rot. Bonds7

About methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate

methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate (PubChem CID 123847299) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate.

Molecular Properties

Compound Namemethyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate
PubChem CID123847299
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate
SMILESCOC(=O)C(C=C/C=N/[C@@H]1CCc2ccccc21)COC=O
InChIInChI=1S/C17H19NO4/c1-21-17(20)14(11-22-12-19)6-4-10-18-16-9-8-13-5-2-3-7-15(13)16/h2-7,10,12,14,16H,8-9,11H2,1H3/b6-4?,18-10+/t14?,16-/m1/s1
InChIKeyKTSSEDQJNPEKPO-KDYZGFRQSA-N
XLogP2.26
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-3-(2,3-dihydro-1H-inden-1-yl)propanoate;hydrochloride
CID 163202613
methyl 2-(2,3-dihydro-1H-inden-1-ylamino)propanoate
CID 60780698
methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate
CID 175240228
methyl (2E,4E)-5-(2,3-dihydro-1H-inden-1-ylamino)-2-(formyloxymethyl)penta-2,4-dienoate
CID 58102875
methyl (2S)-2-amino-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 157035640
methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-(prop-2-enoylamino)acetate
CID 146103253
methyl (E)-3-(2,3-dihydro-1H-inden-1-ylamino)prop-2-enoate
CID 103239478
2-amino-3-methoxy-N-(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanamide;hydrochloride
CID 120993734
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
methyl N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]carbamate
CID 70238152
3-amino-4-methoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 116593963
N-[(2R)-2-hydroxy-3-methoxypropyl]-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetamide
CID 26328293

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate?
The IUPAC name of methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate (CID 123847299) is methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate.
What is the SMILES notation for methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate?
The canonical SMILES for methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate is COC(=O)C(C=C/C=N/[C@@H]1CCc2ccccc21)COC=O.
What is the InChIKey of methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate?
The InChIKey is KTSSEDQJNPEKPO-KDYZGFRQSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-17(20)14(11-22-12-19)6-4-10-18-16-9-8-13-5-2-3-7-15(13)16/h2-7,10,12,14,16H,8-9,11H2,1H3/b6-4?,18-10+/t14?,16-/m1/s1.
What are the key properties of methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate?
methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate has a molecular weight of 301.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-2-(formyloxymethyl)pent-3-enoate is sourced from PubChem (CID 123847299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).