[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate

C16H20N2O7 — CID 176816511

IUPAC[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
SMILESCC(C)(C)OC(=O)N[C@H]1COC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O7/c1-16(2,3)25-15(20)17-12-8-23-9-13(12)24-14(19)10-4-6-11(7-5-10)18(21)22/h4-7,12-13H,8-9H2,1-3H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyLQKYEWYBIYMCPJ-QWHCGFSZSA-N
MW352.34 g/mol
LogP2.04
Rot. Bonds4

About [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate

[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate (PubChem CID 176816511) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
PubChem CID176816511
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
SMILESCC(C)(C)OC(=O)N[C@H]1COC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O7/c1-16(2,3)25-15(20)17-12-8-23-9-13(12)24-14(19)10-4-6-11(7-5-10)18(21)22/h4-7,12-13H,8-9H2,1-3H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyLQKYEWYBIYMCPJ-QWHCGFSZSA-N
XLogP2.04
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate
CID 170580589
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CID 137441909
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
CID 143194029
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
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tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
CID 130434410
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
[(3S,4S)-4-(3-iodopyrazol-1-yl)oxolan-3-yl] 4-nitrobenzoate
CID 126655666
tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 67280728
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate (CID 176816511) is [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate is CC(C)(C)OC(=O)N[C@H]1COC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate?
The InChIKey is LQKYEWYBIYMCPJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-16(2,3)25-15(20)17-12-8-23-9-13(12)24-14(19)10-4-6-11(7-5-10)18(21)22/h4-7,12-13H,8-9H2,1-3H3,(H,17,20)/t12-,13+/m0/s1.
What are the key properties of [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate?
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate has a molecular weight of 352.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 176816511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).