tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate

C10H15N5O3 — CID 170231767

IUPACtert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1nncnn1
InChIInChI=1S/C10H15N5O3/c1-10(2,3)18-9(17)13-7(5-16)4-8-14-11-6-12-15-8/h5-7H,4H2,1-3H3,(H,13,17)/t7-/m0/s1
InChIKeyZXJNHFCOPBJPSF-ZETCQYMHSA-N
MW253.26 g/mol
LogP-0.10
Rot. Bonds4

About tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate (PubChem CID 170231767) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate
PubChem CID170231767
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1nncnn1
InChIInChI=1S/C10H15N5O3/c1-10(2,3)18-9(17)13-7(5-16)4-8-14-11-6-12-15-8/h5-7H,4H2,1-3H3,(H,13,17)/t7-/m0/s1
InChIKeyZXJNHFCOPBJPSF-ZETCQYMHSA-N
XLogP-0.10
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate
CID 164728666
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tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(5-amino-2-pyridinyl)-3-oxopropan-2-yl]carbamate
CID 88578728
tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
CID 91581048
tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate
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tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate (CID 170231767) is tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)Cc1nncnn1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate?
The InChIKey is ZXJNHFCOPBJPSF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-10(2,3)18-9(17)13-7(5-16)4-8-14-11-6-12-15-8/h5-7H,4H2,1-3H3,(H,13,17)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate has a molecular weight of 253.26 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 170231767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).