tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C17H29N5O5 — CID 95772400

IUPACtert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1nn(C)c(NC[C@H]2[C@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C17H29N5O5/c1-10-13(22(24)25)14(20(8)19-10)18-9-12-11(2)26-17(6,7)21(12)15(23)27-16(3,4)5/h11-12,18H,9H2,1-8H3/t11-,12-/m0/s1
InChIKeyOGOVYHJEFHIJTQ-RYUDHWBXSA-N
MW383.45 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 95772400) has the molecular formula C17H29N5O5 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID95772400
Molecular FormulaC17H29N5O5
Molecular Weight383.45 g/mol
Exact Mass383.22
IUPAC Nametert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1nn(C)c(NC[C@H]2[C@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C17H29N5O5/c1-10-13(22(24)25)14(20(8)19-10)18-9-12-11(2)26-17(6,7)21(12)15(23)27-16(3,4)5/h11-12,18H,9H2,1-8H3/t11-,12-/m0/s1
InChIKeyOGOVYHJEFHIJTQ-RYUDHWBXSA-N
XLogP2.81
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 95772400) is tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is Cc1nn(C)c(NC[C@H]2[C@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OGOVYHJEFHIJTQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H29N5O5/c1-10-13(22(24)25)14(20(8)19-10)18-9-12-11(2)26-17(6,7)21(12)15(23)27-16(3,4)5/h11-12,18H,9H2,1-8H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 95772400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).