[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

C19H23ClN2O5 — CID 124828290

IUPAC[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H23ClN2O5/c1-10(15-8-12-3-4-13(15)7-12)21-18(23)11(2)27-19(24)14-5-6-16(20)17(9-14)22(25)26/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(H,21,23)/t10-,11+,12+,13+,15-/m1/s1
InChIKeyIWAMTCSQPDHOGF-HYFYGGESSA-N
MW394.86 g/mol
LogP3.73
Rot. Bonds6

About [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (PubChem CID 124828290) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
PubChem CID124828290
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Name[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H23ClN2O5/c1-10(15-8-12-3-4-13(15)7-12)21-18(23)11(2)27-19(24)14-5-6-16(20)17(9-14)22(25)26/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(H,21,23)/t10-,11+,12+,13+,15-/m1/s1
InChIKeyIWAMTCSQPDHOGF-HYFYGGESSA-N
XLogP3.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42912813
[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 124828655
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
[(2R)-1-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 98401760
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate
CID 4835977
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
(2R)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-nitrophenoxy)propanamide
CID 98310942
(2R)-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 98193770
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-chloro-3-nitrobenzoate
CID 7865948
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (CID 124828290) is [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is IWAMTCSQPDHOGF-HYFYGGESSA-N. The full InChI is InChI=1S/C19H23ClN2O5/c1-10(15-8-12-3-4-13(15)7-12)21-18(23)11(2)27-19(24)14-5-6-16(20)17(9-14)22(25)26/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(H,21,23)/t10-,11+,12+,13+,15-/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 394.86 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 124828290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).