benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C26H29N3O7 — CID 58724403

IUPACbenzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O7/c1-35-25(31)22(15-17-7-11-21(12-8-17)29(33)34)27-24(30)23-19-9-13-20(14-10-19)28(23)26(32)36-16-18-5-3-2-4-6-18/h2-8,11-12,19-20,22-23H,9-10,13-16H2,1H3,(H,27,30)/t19?,20?,22-,23?/m0/s1
InChIKeyQXCVEDBRKIBYBA-HQQWZMMQSA-N
MW495.53 g/mol
LogP3.37
Rot. Bonds8

About benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 58724403) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID58724403
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Namebenzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O7/c1-35-25(31)22(15-17-7-11-21(12-8-17)29(33)34)27-24(30)23-19-9-13-20(14-10-19)28(23)26(32)36-16-18-5-3-2-4-6-18/h2-8,11-12,19-20,22-23H,9-10,13-16H2,1H3,(H,27,30)/t19?,20?,22-,23?/m0/s1
InChIKeyQXCVEDBRKIBYBA-HQQWZMMQSA-N
XLogP3.37
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.37
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

benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl carbonochloridate;2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate;benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate;methanol;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;2-phenylmethoxycarbonyl-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 159391868
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 21349552
methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 147483969
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]propanoic acid
CID 12042474
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 58724403) is benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is QXCVEDBRKIBYBA-HQQWZMMQSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-35-25(31)22(15-17-7-11-21(12-8-17)29(33)34)27-24(30)23-19-9-13-20(14-10-19)28(23)26(32)36-16-18-5-3-2-4-6-18/h2-8,11-12,19-20,22-23H,9-10,13-16H2,1H3,(H,27,30)/t19?,20?,22-,23?/m0/s1.
What are the key properties of benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 58724403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).