tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate

C16H31NO4 — CID 90323172

IUPACtert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate
SMILESCCCCOC[C@@H]1C[C@@]1(CO)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-6-8-9-20-11-13-10-16(13,12-18)17(7-2)14(19)21-15(3,4)5/h13,18H,6-12H2,1-5H3/t13-,16-/m0/s1
InChIKeyFPTUWHZIHAPWGA-BBRMVZONSA-N
MW301.43 g/mol
LogP2.81
Rot. Bonds8

About tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate

tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate (PubChem CID 90323172) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate
PubChem CID90323172
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nametert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate
SMILESCCCCOC[C@@H]1C[C@@]1(CO)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-6-8-9-20-11-13-10-16(13,12-18)17(7-2)14(19)21-15(3,4)5/h13,18H,6-12H2,1-5H3/t13-,16-/m0/s1
InChIKeyFPTUWHZIHAPWGA-BBRMVZONSA-N
XLogP2.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate (CID 90323172) is tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate is CCCCOC[C@@H]1C[C@@]1(CO)N(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate?
The InChIKey is FPTUWHZIHAPWGA-BBRMVZONSA-N. The full InChI is InChI=1S/C16H31NO4/c1-6-8-9-20-11-13-10-16(13,12-18)17(7-2)14(19)21-15(3,4)5/h13,18H,6-12H2,1-5H3/t13-,16-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate?
tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate has a molecular weight of 301.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-(butoxymethyl)-1-(hydroxymethyl)cyclopropyl]-N-ethylcarbamate is sourced from PubChem (CID 90323172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).