tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate

C18H33NO5 — CID 14590842

IUPACtert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate
SMILESCOCO[C@@H](C1CO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO5/c1-18(2,3)24-17(20)19-14(10-13-8-6-5-7-9-13)16(15-11-22-15)23-12-21-4/h13-16H,5-12H2,1-4H3,(H,19,20)/t14-,15?,16+/m0/s1
InChIKeyZYDKVKWJOCPBCD-DLDKDUQYSA-N
MW343.46 g/mol
LogP3.24
Rot. Bonds8

About tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate

tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate (PubChem CID 14590842) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate
PubChem CID14590842
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Nametert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate
SMILESCOCO[C@@H](C1CO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO5/c1-18(2,3)24-17(20)19-14(10-13-8-6-5-7-9-13)16(15-11-22-15)23-12-21-4/h13-16H,5-12H2,1-4H3,(H,19,20)/t14-,15?,16+/m0/s1
InChIKeyZYDKVKWJOCPBCD-DLDKDUQYSA-N
XLogP3.24
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate (CID 14590842) is tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate is COCO[C@@H](C1CO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate?
The InChIKey is ZYDKVKWJOCPBCD-DLDKDUQYSA-N. The full InChI is InChI=1S/C18H33NO5/c1-18(2,3)24-17(20)19-14(10-13-8-6-5-7-9-13)16(15-11-22-15)23-12-21-4/h13-16H,5-12H2,1-4H3,(H,19,20)/t14-,15?,16+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate has a molecular weight of 343.46 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 14590842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).