tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate

C22H38N4O5 — CID 126745812

IUPACtert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=N/[C@@H]1CC=C(CNCC2CC(NC(=O)OC(C)(C)C)C2)OC1
InChIInChI=1S/C22H38N4O5/c1-21(2,3)30-19(27)25-14-24-16-7-8-18(29-13-16)12-23-11-15-9-17(10-15)26-20(28)31-22(4,5)6/h8,14-17,23H,7,9-13H2,1-6H3,(H,26,28)(H,24,25,27)/t15?,16-,17?/m1/s1
InChIKeySDIYOPOCENBTDY-AQFXKWCLSA-N
MW438.57 g/mol
LogP3.11
Rot. Bonds7

About tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate

tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate (PubChem CID 126745812) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate
PubChem CID126745812
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Nametert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=N/[C@@H]1CC=C(CNCC2CC(NC(=O)OC(C)(C)C)C2)OC1
InChIInChI=1S/C22H38N4O5/c1-21(2,3)30-19(27)25-14-24-16-7-8-18(29-13-16)12-23-11-15-9-17(10-15)26-20(28)31-22(4,5)6/h8,14-17,23H,7,9-13H2,1-6H3,(H,26,28)(H,24,25,27)/t15?,16-,17?/m1/s1
InChIKeySDIYOPOCENBTDY-AQFXKWCLSA-N
XLogP3.11
TPSA110.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate (CID 126745812) is tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate is CC(C)(C)OC(=O)N/C=N/[C@@H]1CC=C(CNCC2CC(NC(=O)OC(C)(C)C)C2)OC1.
What is the InChIKey of tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate?
The InChIKey is SDIYOPOCENBTDY-AQFXKWCLSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-21(2,3)30-19(27)25-14-24-16-7-8-18(29-13-16)12-23-11-15-9-17(10-15)26-20(28)31-22(4,5)6/h8,14-17,23H,7,9-13H2,1-6H3,(H,26,28)(H,24,25,27)/t15?,16-,17?/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate?
tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-6-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]iminomethyl]carbamate is sourced from PubChem (CID 126745812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).