dipropan-2-yl (2S)-2-isocyanatobutanedioate

C11H17NO5 — CID 131850543

IUPACdipropan-2-yl (2S)-2-isocyanatobutanedioate
SMILESCC(C)OC(=O)C[C@H](N=C=O)C(=O)OC(C)C
InChIInChI=1S/C11H17NO5/c1-7(2)16-10(14)5-9(12-6-13)11(15)17-8(3)4/h7-9H,5H2,1-4H3/t9-/m0/s1
InChIKeyOUBDXHJQGVCVAM-VIFPVBQESA-N
MW243.26 g/mol
LogP0.98
Rot. Bonds6

About dipropan-2-yl (2S)-2-isocyanatobutanedioate

dipropan-2-yl (2S)-2-isocyanatobutanedioate (PubChem CID 131850543) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is dipropan-2-yl (2S)-2-isocyanatobutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S)-2-isocyanatobutanedioate
PubChem CID131850543
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namedipropan-2-yl (2S)-2-isocyanatobutanedioate
SMILESCC(C)OC(=O)C[C@H](N=C=O)C(=O)OC(C)C
InChIInChI=1S/C11H17NO5/c1-7(2)16-10(14)5-9(12-6-13)11(15)17-8(3)4/h7-9H,5H2,1-4H3/t9-/m0/s1
InChIKeyOUBDXHJQGVCVAM-VIFPVBQESA-N
XLogP0.98
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 2-methoxybutanedioate
CID 139989231
dipropan-2-yl 2-(trifluoromethyl)butanedioate
CID 23241115
1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate
CID 174674506
prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate
CID 134915997
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
isocyanatomethyl 2-isocyanatopropanoate;methane
CID 160637378
2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid
CID 118686479
ethyl 2-isocyanatohexanoate
CID 86762632
1-isocyanatoethyl butanoate
CID 87950357
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922
propan-2-yl 3-hydroxy-4-iodobutanoate
CID 54548727

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S)-2-isocyanatobutanedioate?
The IUPAC name of dipropan-2-yl (2S)-2-isocyanatobutanedioate (CID 131850543) is dipropan-2-yl (2S)-2-isocyanatobutanedioate.
What is the SMILES notation for dipropan-2-yl (2S)-2-isocyanatobutanedioate?
The canonical SMILES for dipropan-2-yl (2S)-2-isocyanatobutanedioate is CC(C)OC(=O)C[C@H](N=C=O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S)-2-isocyanatobutanedioate?
The InChIKey is OUBDXHJQGVCVAM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(2)16-10(14)5-9(12-6-13)11(15)17-8(3)4/h7-9H,5H2,1-4H3/t9-/m0/s1.
What are the key properties of dipropan-2-yl (2S)-2-isocyanatobutanedioate?
dipropan-2-yl (2S)-2-isocyanatobutanedioate has a molecular weight of 243.26 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S)-2-isocyanatobutanedioate is sourced from PubChem (CID 131850543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).