[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate

C22H31N3O8 — CID 143194029

IUPAC[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H31N3O8/c1-21(2,3)32-19(27)23-14-11-16(24-20(28)33-22(4,5)6)17(12-14)31-18(26)13-8-7-9-15(10-13)25(29)30/h7-10,14,16-17H,11-12H2,1-6H3,(H,23,27)(H,24,28)/t14?,16?,17-/m0/s1
InChIKeyZOHZKCNHULVBHG-PREGVCBESA-N
MW465.50 g/mol
LogP3.70
Rot. Bonds5

About [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate

[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate (PubChem CID 143194029) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
PubChem CID143194029
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Name[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H31N3O8/c1-21(2,3)32-19(27)23-14-11-16(24-20(28)33-22(4,5)6)17(12-14)31-18(26)13-8-7-9-15(10-13)25(29)30/h7-10,14,16-17H,11-12H2,1-6H3,(H,23,27)(H,24,28)/t14?,16?,17-/m0/s1
InChIKeyZOHZKCNHULVBHG-PREGVCBESA-N
XLogP3.70
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

tert-butyl N-[(1R,2S)-2-(3-nitrophenyl)cyclopropyl]carbamate
CID 20666535
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
CID 176816511
[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate
CID 170580589
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 156663121
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl] benzoate
CID 123503657
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
ethane;methyl 3-nitrobenzoate
CID 166455377
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
(cyclohexylamino) 3-nitrobenzoate
CID 87667108
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate
CID 6928639
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865586

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate?
The IUPAC name of [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate (CID 143194029) is [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate.
What is the SMILES notation for [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate?
The canonical SMILES for [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate is CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate?
The InChIKey is ZOHZKCNHULVBHG-PREGVCBESA-N. The full InChI is InChI=1S/C22H31N3O8/c1-21(2,3)32-19(27)23-14-11-16(24-20(28)33-22(4,5)6)17(12-14)31-18(26)13-8-7-9-15(10-13)25(29)30/h7-10,14,16-17H,11-12H2,1-6H3,(H,23,27)(H,24,28)/t14?,16?,17-/m0/s1.
What are the key properties of [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate?
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate has a molecular weight of 465.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate is sourced from PubChem (CID 143194029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).