tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate

C17H21ClN2O3 — CID 172613918

IUPACtert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESC=CC(=O)N(C)c1c(Cl)ccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H21ClN2O3/c1-6-14(21)19(5)15-12-10-20(16(22)23-17(2,3)4)9-11(12)7-8-13(15)18/h6-8H,1,9-10H2,2-5H3
InChIKeyRMWNXIDRCTYXPI-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 172613918) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate
PubChem CID172613918
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Nametert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate
SMILESC=CC(=O)N(C)c1c(Cl)ccc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H21ClN2O3/c1-6-14(21)19(5)15-12-10-20(16(22)23-17(2,3)4)9-11(12)7-8-13(15)18/h6-8H,1,9-10H2,2-5H3
InChIKeyRMWNXIDRCTYXPI-UHFFFAOYSA-N
XLogP3.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
CID 86767352
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
CID 90295644
tert-butyl 5-[3-(dimethylamino)prop-2-enoyl]-1,3-dihydroisoindole-2-carboxylate
CID 175476824
tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 165141588
tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
CID 177238690
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate
CID 175321418
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene
CID 156723494
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate (CID 172613918) is tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate is C=CC(=O)N(C)c1c(Cl)ccc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is RMWNXIDRCTYXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-6-14(21)19(5)15-12-10-20(16(22)23-17(2,3)4)9-11(12)7-8-13(15)18/h6-8H,1,9-10H2,2-5H3.
What are the key properties of tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-4-[methyl(prop-2-enoyl)amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 172613918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).