tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate

C18H23N7O5S — CID 129307338

IUPACtert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1[C@H]2C(=O)N(CCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N7O5S/c1-5-8-29-25-11-9-24(16(25)27)13(12-14(11)31-10-20-12)15(26)23(7-6-21-22-19)17(28)30-18(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3/t11-,13-/m0/s1
InChIKeyNDXPOQODJPHTTE-AAEUAGOBSA-N
MW449.49 g/mol
LogP3.17
Rot. Bonds7

About tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate

tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate (PubChem CID 129307338) has the molecular formula C18H23N7O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate
PubChem CID129307338
Molecular FormulaC18H23N7O5S
Molecular Weight449.49 g/mol
Exact Mass449.15
IUPAC Nametert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate
SMILESC=CCON1C(=O)N2C[C@H]1c1scnc1[C@H]2C(=O)N(CCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N7O5S/c1-5-8-29-25-11-9-24(16(25)27)13(12-14(11)31-10-20-12)15(26)23(7-6-21-22-19)17(28)30-18(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3/t11-,13-/m0/s1
InChIKeyNDXPOQODJPHTTE-AAEUAGOBSA-N
XLogP3.17
TPSA141.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275047
(1S,7S)-N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275059
N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275061
tert-butyl 2-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
CID 129275062
tert-butyl 2-[(1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl]-4,5-dihydroimidazole-1-carboxylate
CID 129275063
Tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate
CID 129275064
(1S)-N-(2-azidoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275067
(1S,7S)-N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275068
N-(2-bromoethyl)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxamide
CID 129275069
methyl (1S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
CID 129275088
methyl (1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
CID 129275115
Methyl 9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
CID 129275117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate?
The IUPAC name of tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate (CID 129307338) is tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate is C=CCON1C(=O)N2C[C@H]1c1scnc1[C@H]2C(=O)N(CCN=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate?
The InChIKey is NDXPOQODJPHTTE-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H23N7O5S/c1-5-8-29-25-11-9-24(16(25)27)13(12-14(11)31-10-20-12)15(26)23(7-6-21-22-19)17(28)30-18(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3/t11-,13-/m0/s1.
What are the key properties of tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate?
tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate has a molecular weight of 449.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-azidoethyl)-N-[(1S,7S)-9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carbonyl]carbamate is sourced from PubChem (CID 129307338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).