benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate

C21H20N2O4 — CID 94828218

IUPACbenzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate
SMILESO=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1)OCc1ccccc1
InChIInChI=1S/C21H20N2O4/c24-18(27-13-14-6-2-1-3-7-14)12-22-20(25)19-16-8-4-5-9-17(16)21(26)23(19)15-10-11-15/h1-9,15,19H,10-13H2,(H,22,25)/t19-/m0/s1
InChIKeyOQRBLAXHDFXVDW-IBGZPJMESA-N
MW364.40 g/mol
LogP2.21
Rot. Bonds6

About benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate

benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate (PubChem CID 94828218) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate
PubChem CID94828218
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namebenzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate
SMILESO=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1)OCc1ccccc1
InChIInChI=1S/C21H20N2O4/c24-18(27-13-14-6-2-1-3-7-14)12-22-20(25)19-16-8-4-5-9-17(16)21(26)23(19)15-10-11-15/h1-9,15,19H,10-13H2,(H,22,25)/t19-/m0/s1
InChIKeyOQRBLAXHDFXVDW-IBGZPJMESA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-[(2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580852
2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 47801589
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 120948407
2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
CID 120948406
N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
(1S)-2-cyclopropyl-3-oxo-N-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]-1H-isoindole-1-carboxamide
CID 95348486
2-cyclopentyl-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4644788
(1R)-2-cyclopropyl-3-oxo-N-[2-oxo-2-[[(1S)-1-[(2S)-oxolan-2-yl]ethyl]amino]ethyl]-1H-isoindole-1-carboxamide
CID 98786675
(3R,4R)-2-cyclopentyl-1-oxo-4-N-(2-phenylethyl)-3,4-dihydroisoquinoline-3,4-dicarboxamide
CID 137389804
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
N-tert-butyl-6-cyclohexyl-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide
CID 53243914

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate (CID 94828218) is benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate is O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate?
The InChIKey is OQRBLAXHDFXVDW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O4/c24-18(27-13-14-6-2-1-3-7-14)12-22-20(25)19-16-8-4-5-9-17(16)21(26)23(19)15-10-11-15/h1-9,15,19H,10-13H2,(H,22,25)/t19-/m0/s1.
What are the key properties of benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate?
benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate has a molecular weight of 364.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate is sourced from PubChem (CID 94828218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).