tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate

C12H23NO4 — CID 130670481

IUPACtert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate
SMILESC=CCC[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-5-6-7-10(15)9(8-14)13-11(16)17-12(2,3)4/h5,9-10,14-15H,1,6-8H2,2-4H3,(H,13,16)/t9-,10+/m0/s1
InChIKeyAWGPYWJZBSMBEX-VHSXEESVSA-N
MW245.32 g/mol
LogP1.20
Rot. Bonds6

About tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate

tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate (PubChem CID 130670481) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate
PubChem CID130670481
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate
SMILESC=CCC[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-5-6-7-10(15)9(8-14)13-11(16)17-12(2,3)4/h5,9-10,14-15H,1,6-8H2,2-4H3,(H,13,16)/t9-,10+/m0/s1
InChIKeyAWGPYWJZBSMBEX-VHSXEESVSA-N
XLogP1.20
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate (CID 130670481) is tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate is C=CCC[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate?
The InChIKey is AWGPYWJZBSMBEX-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-6-7-10(15)9(8-14)13-11(16)17-12(2,3)4/h5,9-10,14-15H,1,6-8H2,2-4H3,(H,13,16)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate has a molecular weight of 245.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1,3-dihydroxyhept-6-en-2-yl]carbamate is sourced from PubChem (CID 130670481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).