tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate

C16H28N2O4 — CID 10925007

IUPACtert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1C=C[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-15(2,3)21-13(19)17-9-11-7-8-12(11)10-18-14(20)22-16(4,5)6/h7-8,11-12H,9-10H2,1-6H3,(H,17,19)(H,18,20)/t11-,12+
InChIKeyALAZLUDCUBFDAD-TXEJJXNPSA-N
MW312.41 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate

tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate (PubChem CID 10925007) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate
PubChem CID10925007
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nametert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1C=C[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-15(2,3)21-13(19)17-9-11-7-8-12(11)10-18-14(20)22-16(4,5)6/h7-8,11-12H,9-10H2,1-6H3,(H,17,19)(H,18,20)/t11-,12+
InChIKeyALAZLUDCUBFDAD-TXEJJXNPSA-N
XLogP2.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(E)-2,8-dimethylnon-5-en-4-yl]carbamate
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tert-butyl N-[(E,4S)-2,8-dimethylnon-5-en-4-yl]carbamate
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tert-butyl N-(2,8-dimethylnon-5-en-4-yl)carbamate
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tert-butyl N-pent-3-enylcarbamate
CID 56974122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate (CID 10925007) is tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1C=C[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate?
The InChIKey is ALAZLUDCUBFDAD-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-15(2,3)21-13(19)17-9-11-7-8-12(11)10-18-14(20)22-16(4,5)6/h7-8,11-12H,9-10H2,1-6H3,(H,17,19)(H,18,20)/t11-,12+.
What are the key properties of tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate?
tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate has a molecular weight of 312.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobut-2-en-1-yl]methyl]carbamate is sourced from PubChem (CID 10925007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).