methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate

C23H25NO5 — CID 134973026

IUPACmethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C23H25NO5/c1-22(2,3)29-21(27)24-18(15-10-6-5-7-11-15)23(20(26)28-4)14-16-12-8-9-13-17(16)19(23)25/h5-13,18H,14H2,1-4H3,(H,24,27)/t18-,23+/m1/s1
InChIKeyODVZCXFHPZNGAJ-JPYJTQIMSA-N
MW395.46 g/mol
LogP3.85
Rot. Bonds4

About methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate

methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 134973026) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID134973026
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namemethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C23H25NO5/c1-22(2,3)29-21(27)24-18(15-10-6-5-7-11-15)23(20(26)28-4)14-16-12-8-9-13-17(16)19(23)25/h5-13,18H,14H2,1-4H3,(H,24,27)/t18-,23+/m1/s1
InChIKeyODVZCXFHPZNGAJ-JPYJTQIMSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[(S)-[(2S)-2-fluoro-3-oxo-1H-inden-2-yl]-(4-fluorophenyl)methyl]carbamate
CID 132937271
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
tert-butyl N-[(R)-furan-2-yl-[(2R)-2-methyl-3-oxo-1H-inden-2-yl]methyl]carbamate
CID 132574724
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
methyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
CID 101387846
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570
tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate
CID 162166400
2-(difluoromethyl)-3-oxo-N-propan-2-yl-1H-indene-2-carboxamide
CID 162416140
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate (CID 134973026) is methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate is COC(=O)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is ODVZCXFHPZNGAJ-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H25NO5/c1-22(2,3)29-21(27)24-18(15-10-6-5-7-11-15)23(20(26)28-4)14-16-12-8-9-13-17(16)19(23)25/h5-13,18H,14H2,1-4H3,(H,24,27)/t18-,23+/m1/s1.
What are the key properties of methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate?
methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 134973026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).