[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate

C20H26N2O8 — CID 170580589

IUPAC[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate
SMILESCCOC(=O)C1CC(NC(=O)OC(C)(C)C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H26N2O8/c1-5-28-17(23)13-10-15(21-19(25)30-20(2,3)4)16(11-13)29-18(24)12-6-8-14(9-7-12)22(26)27/h6-9,13,15-16H,5,10-11H2,1-4H3,(H,21,25)/t13?,15?,16-/m1/s1
InChIKeyTVKIRSOFXNGRFK-AVVWSFFYSA-N
MW422.43 g/mol
LogP2.99
Rot. Bonds6

About [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate

[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate (PubChem CID 170580589) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate
PubChem CID170580589
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate
SMILESCCOC(=O)C1CC(NC(=O)OC(C)(C)C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H26N2O8/c1-5-28-17(23)13-10-15(21-19(25)30-20(2,3)4)16(11-13)29-18(24)12-6-8-14(9-7-12)22(26)27/h6-9,13,15-16H,5,10-11H2,1-4H3,(H,21,25)/t13?,15?,16-/m1/s1
InChIKeyTVKIRSOFXNGRFK-AVVWSFFYSA-N
XLogP2.99
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
CID 176816511
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
CID 143194029
cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
CID 170581018
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
[(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate
CID 44550407
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate
CID 123503657

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate?
The IUPAC name of [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate (CID 170580589) is [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate?
The canonical SMILES for [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate is CCOC(=O)C1CC(NC(=O)OC(C)(C)C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate?
The InChIKey is TVKIRSOFXNGRFK-AVVWSFFYSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-5-28-17(23)13-10-15(21-19(25)30-20(2,3)4)16(11-13)29-18(24)12-6-8-14(9-7-12)22(26)27/h6-9,13,15-16H,5,10-11H2,1-4H3,(H,21,25)/t13?,15?,16-/m1/s1.
What are the key properties of [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate?
[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate has a molecular weight of 422.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate is sourced from PubChem (CID 170580589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).