N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide

C16H19N5O5 — CID 87848916

IUPACN-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)N1CCOCC1
InChIInChI=1S/C16H19N5O5/c17-5-6-18-15(22)14(19-16(23)20-7-9-26-10-8-20)11-12-1-3-13(4-2-12)21(24)25/h1-4,14H,6-11H2,(H,18,22)(H,19,23)/t14-/m0/s1
InChIKeyDHXQQFMEQZKRDW-AWEZNQCLSA-N
MW361.36 g/mol
LogP0.19
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 87848916) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID87848916
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)N1CCOCC1
InChIInChI=1S/C16H19N5O5/c17-5-6-18-15(22)14(19-16(23)20-7-9-26-10-8-20)11-12-1-3-13(4-2-12)21(24)25/h1-4,14H,6-11H2,(H,18,22)(H,19,23)/t14-/m0/s1
InChIKeyDHXQQFMEQZKRDW-AWEZNQCLSA-N
XLogP0.19
TPSA137.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 18381704
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54145957
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
CID 134865492
N-[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11810830
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
N-[(2R)-1-oxo-3-phenyl-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]morpholine-4-carboxamide
CID 124656040
(2R)-2-acetamido-N-(3-hydroxypropyl)-3-(4-nitrophenyl)propanamide
CID 88742419
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 87848916) is N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide is N#CCNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is DHXQQFMEQZKRDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O5/c17-5-6-18-15(22)14(19-16(23)20-7-9-26-10-8-20)11-12-1-3-13(4-2-12)21(24)25/h1-4,14H,6-11H2,(H,18,22)(H,19,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 361.36 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 87848916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).