(2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one

C15H20ClN3O4 — CID 99853532

IUPAC(2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](N[C@H](C)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCOCC1
InChIInChI=1S/C15H20ClN3O4/c1-10(13-4-3-12(19(21)22)9-14(13)16)17-11(2)15(20)18-5-7-23-8-6-18/h3-4,9-11,17H,5-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyKROFYSSXKJDCMB-MNOVXSKESA-N
MW341.80 g/mol
LogP2.15
Rot. Bonds5

About (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one

(2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one (PubChem CID 99853532) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
PubChem CID99853532
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name(2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](N[C@H](C)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCOCC1
InChIInChI=1S/C15H20ClN3O4/c1-10(13-4-3-12(19(21)22)9-14(13)16)17-11(2)15(20)18-5-7-23-8-6-18/h3-4,9-11,17H,5-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyKROFYSSXKJDCMB-MNOVXSKESA-N
XLogP2.15
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.15
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

2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 81377372
2-(2-methyl-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 115571728
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-chloro-5-nitrobenzoate
CID 46790477
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 81383364
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one
CID 60676820
N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 4793201
(2R)-N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 8023654
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 81347605
2-[1-(2,6-difluorophenyl)ethylamino]-1-morpholin-4-ylpropan-1-one
CID 115588993
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
2-[1-(4-ethoxyphenyl)ethylamino]-1-morpholin-4-ylpropan-1-one
CID 47016534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one (CID 99853532) is (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one is C[C@H](N[C@H](C)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is KROFYSSXKJDCMB-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-10(13-4-3-12(19(21)22)9-14(13)16)17-11(2)15(20)18-5-7-23-8-6-18/h3-4,9-11,17H,5-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one?
(2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 341.80 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(2-chloro-4-nitrophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 99853532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).