tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate

C12H22N2O4 — CID 102263285

IUPACtert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)CCNC1=O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9-5-4-8(15)6-7-13-10(9)16/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,14,17)/t8-,9+/m1/s1
InChIKeyYTNILUHALQNEFL-BDAKNGLRSA-N
MW258.32 g/mol
LogP0.54
Rot. Bonds1

About tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate

tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate (PubChem CID 102263285) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate
PubChem CID102263285
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)CCNC1=O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9-5-4-8(15)6-7-13-10(9)16/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,14,17)/t8-,9+/m1/s1
InChIKeyYTNILUHALQNEFL-BDAKNGLRSA-N
XLogP0.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate (CID 102263285) is tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)CCNC1=O.
What is the InChIKey of tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate?
The InChIKey is YTNILUHALQNEFL-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9-5-4-8(15)6-7-13-10(9)16/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,14,17)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate?
tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate has a molecular weight of 258.32 g/mol, XLogP of 0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate is sourced from PubChem (CID 102263285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).