tert-butyl (2S)-2-isocyanato-5-oxohexanoate

C11H17NO4 — CID 161090489

IUPACtert-butyl (2S)-2-isocyanato-5-oxohexanoate
SMILESCC(=O)CC[C@H](N=C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-8(14)5-6-9(12-7-13)10(15)16-11(2,3)4/h9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyGZUFRWHIQRCTMB-VIFPVBQESA-N
MW227.26 g/mol
LogP1.40
Rot. Bonds5

About tert-butyl (2S)-2-isocyanato-5-oxohexanoate

tert-butyl (2S)-2-isocyanato-5-oxohexanoate (PubChem CID 161090489) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-isocyanato-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-isocyanato-5-oxohexanoate
PubChem CID161090489
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl (2S)-2-isocyanato-5-oxohexanoate
SMILESCC(=O)CC[C@H](N=C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-8(14)5-6-9(12-7-13)10(15)16-11(2,3)4/h9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyGZUFRWHIQRCTMB-VIFPVBQESA-N
XLogP1.40
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-isocyanatoheptanoate
CID 72558568
tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate
CID 90830767
tert-butyl (2R)-2-isocyanato-3-methylpentanoate
CID 134987982
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
methyl 2-isocyanatohexanoate
CID 22163534
ditert-butyl (2S)-2-[(2-methylidenehydrazinyl)diazenyl]pentanedioate
CID 122634037
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
tert-butyl (4R)-4-aminopentanoate
CID 58781983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-isocyanato-5-oxohexanoate?
The IUPAC name of tert-butyl (2S)-2-isocyanato-5-oxohexanoate (CID 161090489) is tert-butyl (2S)-2-isocyanato-5-oxohexanoate.
What is the SMILES notation for tert-butyl (2S)-2-isocyanato-5-oxohexanoate?
The canonical SMILES for tert-butyl (2S)-2-isocyanato-5-oxohexanoate is CC(=O)CC[C@H](N=C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-isocyanato-5-oxohexanoate?
The InChIKey is GZUFRWHIQRCTMB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(14)5-6-9(12-7-13)10(15)16-11(2,3)4/h9H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-isocyanato-5-oxohexanoate?
tert-butyl (2S)-2-isocyanato-5-oxohexanoate has a molecular weight of 227.26 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-isocyanato-5-oxohexanoate is sourced from PubChem (CID 161090489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).