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

C17H28N4O4 — CID 129356138

IUPACtert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnn(C[C@H]2CCCCO2)c1
InChIInChI=1S/C17H28N4O4/c1-12(19-16(23)25-17(2,3)4)15(22)20-13-9-18-21(10-13)11-14-7-5-6-8-24-14/h9-10,12,14H,5-8,11H2,1-4H3,(H,19,23)(H,20,22)/t12-,14+/m0/s1
InChIKeyURXOTIDOIUZAHO-GXTWGEPZSA-N
MW352.44 g/mol
LogP2.30
Rot. Bonds5

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

tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 129356138) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID129356138
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Nametert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnn(C[C@H]2CCCCO2)c1
InChIInChI=1S/C17H28N4O4/c1-12(19-16(23)25-17(2,3)4)15(22)20-13-9-18-21(10-13)11-14-7-5-6-8-24-14/h9-10,12,14H,5-8,11H2,1-4H3,(H,19,23)(H,20,22)/t12-,14+/m0/s1
InChIKeyURXOTIDOIUZAHO-GXTWGEPZSA-N
XLogP2.30
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347
2-bromo-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 107903884
2-amino-3,3-dimethyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 76887991
N-butan-2-yl-2-[[1-(oxolan-2-ylmethyl)pyrazol-4-yl]carbamoylamino]propanamide
CID 86863097
3-(ethylamino)-2-methyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 62851309
2-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 121145156
2,5-dimethyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]furan-3-carboxamide
CID 119099745
(2S)-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-2-phenylbutanamide
CID 129354476
2-acetamido-4-methylsulfanyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]butanamide
CID 121017001
2-cyclopentylsulfanyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129355659
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]pentanamide
CID 121145145
2-cyclopentyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129355562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate (CID 129356138) is tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnn(C[C@H]2CCCCO2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is URXOTIDOIUZAHO-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-12(19-16(23)25-17(2,3)4)15(22)20-13-9-18-21(10-13)11-14-7-5-6-8-24-14/h9-10,12,14H,5-8,11H2,1-4H3,(H,19,23)(H,20,22)/t12-,14+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 352.44 g/mol, XLogP of 2.30, 5 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-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 129356138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).