tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate

C20H29N3O4 — CID 86817653

IUPACtert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCN1CCOC(C(=O)NCc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-19(25)23-11-15-6-5-14(9-16(15)12-23)10-21-18(24)17-13-22(4)7-8-26-17/h5-6,9,17H,7-8,10-13H2,1-4H3,(H,21,24)
InChIKeyJVUCMILLDNDARB-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.88
Rot. Bonds3

About tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 86817653) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID86817653
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCN1CCOC(C(=O)NCc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-19(25)23-11-15-6-5-14(9-16(15)12-23)10-21-18(24)17-13-22(4)7-8-26-17/h5-6,9,17H,7-8,10-13H2,1-4H3,(H,21,24)
InChIKeyJVUCMILLDNDARB-UHFFFAOYSA-N
XLogP1.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

(2R)-4-methyl-N-[[2-[[(2S)-4-methylmorpholine-2-carbonyl]amino]-4-pyridinyl]methyl]morpholine-2-carboxamide
CID 97353215
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 107255096
tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 102613535
tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 156873798
N-[[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide
CID 157015927
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
methyl 2-[(4-methylmorpholine-2-carbonyl)amino]acetate
CID 123485121
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate (CID 86817653) is tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate is CN1CCOC(C(=O)NCc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is JVUCMILLDNDARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,3)27-19(25)23-11-15-6-5-14(9-16(15)12-23)10-21-18(24)17-13-22(4)7-8-26-17/h5-6,9,17H,7-8,10-13H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(4-methylmorpholine-2-carbonyl)amino]methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 86817653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).