benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate

C19H28N6O3 — CID 156856720

IUPACbenzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
SMILES[N-]=[N+]=NC[C@H](CN1CCOCC1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H28N6O3/c20-22-21-14-18(15-23-10-12-27-13-11-23)24-6-8-25(9-7-24)19(26)28-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2/t18-/m1/s1
InChIKeyNUVWIKQNUVSXML-GOSISDBHSA-N
MW388.47 g/mol
LogP1.95
Rot. Bonds7

About benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate

benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate (PubChem CID 156856720) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
PubChem CID156856720
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Namebenzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
SMILES[N-]=[N+]=NC[C@H](CN1CCOCC1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H28N6O3/c20-22-21-14-18(15-23-10-12-27-13-11-23)24-6-8-25(9-7-24)19(26)28-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2/t18-/m1/s1
InChIKeyNUVWIKQNUVSXML-GOSISDBHSA-N
XLogP1.95
TPSA94.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(2S)-1-hydroxy-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
CID 156856661
benzyl 4-[(2S)-1-morpholin-4-yl-3-(2-oxopiperidin-1-yl)propan-2-yl]piperazine-1-carboxylate
CID 156856737
benzyl 4-[(2S)-1-(4-methylpyrazol-1-yl)-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate
CID 156856746
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
benzyl 4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 163769676
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
benzyl 4-morpholin-4-yl-4-phenylpiperidine-1-carboxylate
CID 110637877
benzyl 4-[1-(2-morpholin-4-ylethyl)-6-oxopyridazin-3-yl]piperazine-1-carboxylate
CID 70929123
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate (CID 156856720) is benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate is [N-]=[N+]=NC[C@H](CN1CCOCC1)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate?
The InChIKey is NUVWIKQNUVSXML-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N6O3/c20-22-21-14-18(15-23-10-12-27-13-11-23)24-6-8-25(9-7-24)19(26)28-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2/t18-/m1/s1.
What are the key properties of benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate?
benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-1-azido-3-morpholin-4-ylpropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156856720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).