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

C27H40N6O7 — CID 175984190

IUPAC2-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
SMILESC=CCOC(=O)N1C[C@H](/C(N)=N/OC(=O)C(C)n2ccc(C3CCOCC3)n2)C2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H40N6O7/c1-6-11-38-24(35)31-14-20(27(15-31)16-32(17-27)25(36)39-26(3,4)5)22(28)30-40-23(34)18(2)33-10-7-21(29-33)19-8-12-37-13-9-19/h6-7,10,18-20H,1,8-9,11-17H2,2-5H3,(H2,28,30)/t18?,20-/m1/s1
InChIKeyCNADHTLCHFHTLO-ROPPNANJSA-N
MW560.65 g/mol
LogP2.64
Rot. Bonds7

About 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

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 (PubChem CID 175984190) has the molecular formula C27H40N6O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID175984190
Molecular FormulaC27H40N6O7
Molecular Weight560.65 g/mol
Exact Mass560.30
IUPAC Name2-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
SMILESC=CCOC(=O)N1C[C@H](/C(N)=N/OC(=O)C(C)n2ccc(C3CCOCC3)n2)C2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H40N6O7/c1-6-11-38-24(35)31-14-20(27(15-31)16-32(17-27)25(36)39-26(3,4)5)22(28)30-40-23(34)18(2)33-10-7-21(29-33)19-8-12-37-13-9-19/h6-7,10,18-20H,1,8-9,11-17H2,2-5H3,(H2,28,30)/t18?,20-/m1/s1
InChIKeyCNADHTLCHFHTLO-ROPPNANJSA-N
XLogP2.64
TPSA150.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756263
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
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 174252214
2-O-tert-butyl 4-O-ethyl 8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxylate
CID 170758425
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 4-prop-2-enyl-3-(trichloromethyl)-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 146158008
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
7-O-tert-butyl 5-O-ethyl 2-oxa-7-azaspiro[3.4]octane-5,7-dicarboxylate
CID 166445109
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)N1C[C@H](/C(N)=N/OC(=O)C(C)n2ccc(C3CCOCC3)n2)C2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is CNADHTLCHFHTLO-ROPPNANJSA-N. The full InChI is InChI=1S/C27H40N6O7/c1-6-11-38-24(35)31-14-20(27(15-31)16-32(17-27)25(36)39-26(3,4)5)22(28)30-40-23(34)18(2)33-10-7-21(29-33)19-8-12-37-13-9-19/h6-7,10,18-20H,1,8-9,11-17H2,2-5H3,(H2,28,30)/t18?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.65 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175984190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).