benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate

C15H20N2O6 — CID 11290277

IUPACbenzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
SMILESCC1(C)OC[C@H]([C@H](C[N+](=O)[O-])NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C15H20N2O6/c1-15(2)22-10-13(23-15)12(8-17(19)20)16-14(18)21-9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,16,18)/t12-,13+/m0/s1
InChIKeyREECAHFPOUCWMD-QWHCGFSZSA-N
MW324.33 g/mol
LogP1.71
Rot. Bonds6

About benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate

benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate (PubChem CID 11290277) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
PubChem CID11290277
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namebenzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
SMILESCC1(C)OC[C@H]([C@H](C[N+](=O)[O-])NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C15H20N2O6/c1-15(2)22-10-13(23-15)12(8-17(19)20)16-14(18)21-9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,16,18)/t12-,13+/m0/s1
InChIKeyREECAHFPOUCWMD-QWHCGFSZSA-N
XLogP1.71
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2-(phenylmethoxycarbonylamino)acetate
CID 100917352
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
CID 102288291
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
CID 10854423
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472
benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate
CID 56647675
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate (CID 11290277) is benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate is CC1(C)OC[C@H]([C@H](C[N+](=O)[O-])NC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate?
The InChIKey is REECAHFPOUCWMD-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-15(2)22-10-13(23-15)12(8-17(19)20)16-14(18)21-9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,16,18)/t12-,13+/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate?
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate has a molecular weight of 324.33 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate is sourced from PubChem (CID 11290277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).