tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate

C16H26N4O4 — CID 97428289

IUPACtert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnn(C2CCOCC2)c1
InChIInChI=1S/C16H26N4O4/c1-11(18-15(22)24-16(2,3)4)14(21)19-12-9-17-20(10-12)13-5-7-23-8-6-13/h9-11,13H,5-8H2,1-4H3,(H,18,22)(H,19,21)/t11-/m0/s1
InChIKeyAYPZHTSLKGVZDR-NSHDSACASA-N
MW338.41 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 97428289) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID97428289
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnn(C2CCOCC2)c1
InChIInChI=1S/C16H26N4O4/c1-11(18-15(22)24-16(2,3)4)14(21)19-12-9-17-20(10-12)13-5-7-23-8-6-13/h9-11,13H,5-8H2,1-4H3,(H,18,22)(H,19,21)/t11-/m0/s1
InChIKeyAYPZHTSLKGVZDR-NSHDSACASA-N
XLogP2.09
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate (CID 97428289) is tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnn(C2CCOCC2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is AYPZHTSLKGVZDR-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N4O4/c1-11(18-15(22)24-16(2,3)4)14(21)19-12-9-17-20(10-12)13-5-7-23-8-6-13/h9-11,13H,5-8H2,1-4H3,(H,18,22)(H,19,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 97428289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).