tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate

C13H25NO4 — CID 170203824

IUPACtert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate
SMILESCC(O)C1(NC(=O)OC(C)(C)C)CCCOCC1
InChIInChI=1S/C13H25NO4/c1-10(15)13(6-5-8-17-9-7-13)14-11(16)18-12(2,3)4/h10,15H,5-9H2,1-4H3,(H,14,16)
InChIKeyKVVDRRLLKOYHNQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate

tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate (PubChem CID 170203824) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate
PubChem CID170203824
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate
SMILESCC(O)C1(NC(=O)OC(C)(C)C)CCCOCC1
InChIInChI=1S/C13H25NO4/c1-10(15)13(6-5-8-17-9-7-13)14-11(16)18-12(2,3)4/h10,15H,5-9H2,1-4H3,(H,14,16)
InChIKeyKVVDRRLLKOYHNQ-UHFFFAOYSA-N
XLogP1.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 20811777
tert-butyl N-[1-(1-hydroxy-2-methylpropyl)cyclopropyl]carbamate
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tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate
CID 106300353
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoic acid
CID 164663917
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-[4-[(4-methyl-1-propan-2-ylpiperidin-4-yl)carbamoyl]oxan-4-yl]carbamate
CID 134515075
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
tert-butyl N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]carbamate
CID 67385903
2-(4-ethyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11231522
tert-butyl N-[1-(1-amino-2,2,2-trifluoroethyl)cyclopropyl]carbamate
CID 115047302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate (CID 170203824) is tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate is CC(O)C1(NC(=O)OC(C)(C)C)CCCOCC1.
What is the InChIKey of tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate?
The InChIKey is KVVDRRLLKOYHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-10(15)13(6-5-8-17-9-7-13)14-11(16)18-12(2,3)4/h10,15H,5-9H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate?
tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate is sourced from PubChem (CID 170203824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).