[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C22H29N3O6 — CID 129376206

IUPAC[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H29N3O6/c1-14(18-11-15-2-3-16(18)10-15)23-21(26)13-31-22(27)19-12-17(25(28)29)4-5-20(19)24-6-8-30-9-7-24/h4-5,12,14-16,18H,2-3,6-11,13H2,1H3,(H,23,26)/t14-,15+,16+,18+/m1/s1
InChIKeyGYYPUIVELSQNGM-CVYDXHPNSA-N
MW431.49 g/mol
LogP2.53
Rot. Bonds7

About [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 129376206) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID129376206
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H29N3O6/c1-14(18-11-15-2-3-16(18)10-15)23-21(26)13-31-22(27)19-12-17(25(28)29)4-5-20(19)24-6-8-30-9-7-24/h4-5,12,14-16,18H,2-3,6-11,13H2,1H3,(H,23,26)/t14-,15+,16+,18+/m1/s1
InChIKeyGYYPUIVELSQNGM-CVYDXHPNSA-N
XLogP2.53
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 98266301
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649633
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 46607103
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 129376206) is [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is C[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is GYYPUIVELSQNGM-CVYDXHPNSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-14(18-11-15-2-3-16(18)10-15)23-21(26)13-31-22(27)19-12-17(25(28)29)4-5-20(19)24-6-8-30-9-7-24/h4-5,12,14-16,18H,2-3,6-11,13H2,1H3,(H,23,26)/t14-,15+,16+,18+/m1/s1.
What are the key properties of [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 431.49 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 129376206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).