benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

C19H25N3O5 — CID 139448708

IUPACbenzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)CC1N=C=O
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-17(24)21-15-9-10-22(11-16(15)20-13-23)18(25)26-12-14-7-5-4-6-8-14/h4-8,15-16H,9-12H2,1-3H3,(H,21,24)/t15-,16?/m0/s1
InChIKeyVIVLMLHIAQDKSU-VYRBHSGPSA-N
MW375.43 g/mol
LogP2.63
Rot. Bonds4

About benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 139448708) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
PubChem CID139448708
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Namebenzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)CC1N=C=O
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-17(24)21-15-9-10-22(11-16(15)20-13-23)18(25)26-12-14-7-5-4-6-8-14/h4-8,15-16H,9-12H2,1-3H3,(H,21,24)/t15-,16?/m0/s1
InChIKeyVIVLMLHIAQDKSU-VYRBHSGPSA-N
XLogP2.63
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 166560952
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897
sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
CID 158163822
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 139448708) is benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)CC1N=C=O.
What is the InChIKey of benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is VIVLMLHIAQDKSU-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-17(24)21-15-9-10-22(11-16(15)20-13-23)18(25)26-12-14-7-5-4-6-8-14/h4-8,15-16H,9-12H2,1-3H3,(H,21,24)/t15-,16?/m0/s1.
What are the key properties of benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 139448708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).