benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane

C40H56N6O9 — CID 172918331

IUPACbenzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane
SMILESC.CC1OCC/C1=N/NC(=O)OCc1ccccc1.C[C@@H]1OCC[C@H]1NNC(=O)OCc1ccccc1.C[C@H]1OCC[C@H]1NNC(=O)OCc1ccccc1
InChIInChI=1S/2C13H18N2O3.C13H16N2O3.CH4/c3*1-10-12(7-8-17-10)14-15-13(16)18-9-11-5-3-2-4-6-11;/h2*2-6,10,12,14H,7-9H2,1H3,(H,15,16);2-6,10H,7-9H2,1H3,(H,15,16);1H4/b;;14-12-;/t10-,12+;10-,12-;;/m01../s1
InChIKeyHVAKRSCWDNAFEX-UPEAZSITSA-N
MW764.92 g/mol
LogP5.90
Rot. Bonds11

About benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane

benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane (PubChem CID 172918331) has the molecular formula C40H56N6O9 and a molecular weight of 764.92 g/mol. Its IUPAC name is benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane.

Molecular Properties

Compound Namebenzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane
PubChem CID172918331
Molecular FormulaC40H56N6O9
Molecular Weight764.92 g/mol
Exact Mass764.41
IUPAC Namebenzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane
SMILESC.CC1OCC/C1=N/NC(=O)OCc1ccccc1.C[C@@H]1OCC[C@H]1NNC(=O)OCc1ccccc1.C[C@H]1OCC[C@H]1NNC(=O)OCc1ccccc1
InChIInChI=1S/2C13H18N2O3.C13H16N2O3.CH4/c3*1-10-12(7-8-17-10)14-15-13(16)18-9-11-5-3-2-4-6-11;/h2*2-6,10,12,14H,7-9H2,1H3,(H,15,16);2-6,10H,7-9H2,1H3,(H,15,16);1H4/b;;14-12-;/t10-,12+;10-,12-;;/m01../s1
InChIKeyHVAKRSCWDNAFEX-UPEAZSITSA-N
XLogP5.90
TPSA179.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 55.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 11859602
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CID 114929264
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane?
The IUPAC name of benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane (CID 172918331) is benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane.
What is the SMILES notation for benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane?
The canonical SMILES for benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane is C.CC1OCC/C1=N/NC(=O)OCc1ccccc1.C[C@@H]1OCC[C@H]1NNC(=O)OCc1ccccc1.C[C@H]1OCC[C@H]1NNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane?
The InChIKey is HVAKRSCWDNAFEX-UPEAZSITSA-N. The full InChI is InChI=1S/2C13H18N2O3.C13H16N2O3.CH4/c3*1-10-12(7-8-17-10)14-15-13(16)18-9-11-5-3-2-4-6-11;/h2*2-6,10,12,14H,7-9H2,1H3,(H,15,16);2-6,10H,7-9H2,1H3,(H,15,16);1H4/b;;14-12-;/t10-,12+;10-,12-;;/m01../s1.
What are the key properties of benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane?
benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane has a molecular weight of 764.92 g/mol, XLogP of 5.90, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2R,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[[(2S,3R)-2-methyloxolan-3-yl]amino]carbamate;benzyl N-[(Z)-(2-methyloxolan-3-ylidene)amino]carbamate;methane is sourced from PubChem (CID 172918331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).