(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid

C16H24N2O6 — CID 170756263

IUPAC(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](C(=O)O)C2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H24N2O6/c1-5-6-23-13(21)17-7-11(12(19)20)16(8-17)9-18(10-16)14(22)24-15(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,19,20)/t11-/m0/s1
InChIKeyDJUYOLRIEBDILG-NSHDSACASA-N
MW340.38 g/mol
LogP1.56
Rot. Bonds3

About (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid

(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 170756263) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
PubChem CID170756263
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](C(=O)O)C2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H24N2O6/c1-5-6-23-13(21)17-7-11(12(19)20)16(8-17)9-18(10-16)14(22)24-15(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,19,20)/t11-/m0/s1
InChIKeyDJUYOLRIEBDILG-NSHDSACASA-N
XLogP1.56
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 7-O-prop-2-enyl (5S)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate
CID 170757443
(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 97111510
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
6-O-tert-butyl 2-O-prop-2-enyl 7-hydroxy-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 169199515
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
2-O-tert-butyl 7-O-prop-2-enyl (5R)-5-[(Z)-N'-[2-[3-(oxan-4-yl)pyrazol-1-yl]propanoyloxy]carbamimidoyl]-2,7-diazaspiro[3.4]octane-2,7-dicarboxylate
CID 175984190
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylate
CID 134129326
4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 156631330
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 170756263) is (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid is C=CCOC(=O)N1C[C@@H](C(=O)O)C2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is DJUYOLRIEBDILG-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N2O6/c1-5-6-23-13(21)17-7-11(12(19)20)16(8-17)9-18(10-16)14(22)24-15(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 170756263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).