methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate

C24H35NO6 — CID 86642164

IUPACmethyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate
SMILESCOC(=O)C(CC1CC1)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C.COC(C)=O
InChIInChI=1S/C21H29NO4.C3H6O2/c1-21(2,3)26-20(24)22-17-12-14-7-5-6-8-15(14)18(17)16(19(23)25-4)11-13-9-10-13;1-3(4)5-2/h5-8,13,16-18H,9-12H2,1-4H3,(H,22,24);1-2H3/t16?,17-,18+;/m1./s1
InChIKeySEZLHAPSFXOBSW-SIDHBHHCSA-N
MW433.55 g/mol
LogP3.99
Rot. Bonds5

About methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate

methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate (PubChem CID 86642164) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate.

Molecular Properties

Compound Namemethyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate
PubChem CID86642164
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Namemethyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate
SMILESCOC(=O)C(CC1CC1)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C.COC(C)=O
InChIInChI=1S/C21H29NO4.C3H6O2/c1-21(2,3)26-20(24)22-17-12-14-7-5-6-8-15(14)18(17)16(19(23)25-4)11-13-9-10-13;1-3(4)5-2/h5-8,13,16-18H,9-12H2,1-4H3,(H,22,24);1-2H3/t16?,17-,18+;/m1./s1
InChIKeySEZLHAPSFXOBSW-SIDHBHHCSA-N
XLogP3.99
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 18646598
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(2S)-1-[(1-carbamoyl-2,3-dihydro-1H-inden-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10620381
tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 142999076
tert-butyl N-[(2R)-2-[[(2S)-2-phenylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292738
tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 67647320
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydrophenanthren-2-yl]carbamate
CID 22843619
(2R,3R)-3-(benzylamino)-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-ol;tert-butyl N-[(2R,3R)-3-hydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 157334172
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757

Frequently Asked Questions

What is the IUPAC name of methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate?
The IUPAC name of methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate (CID 86642164) is methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate.
What is the SMILES notation for methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate?
The canonical SMILES for methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate is COC(=O)C(CC1CC1)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C.COC(C)=O.
What is the InChIKey of methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate?
The InChIKey is SEZLHAPSFXOBSW-SIDHBHHCSA-N. The full InChI is InChI=1S/C21H29NO4.C3H6O2/c1-21(2,3)26-20(24)22-17-12-14-7-5-6-8-15(14)18(17)16(19(23)25-4)11-13-9-10-13;1-3(4)5-2/h5-8,13,16-18H,9-12H2,1-4H3,(H,22,24);1-2H3/t16?,17-,18+;/m1./s1.
What are the key properties of methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate?
methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate has a molecular weight of 433.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate is sourced from PubChem (CID 86642164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).