tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

C14H23NO4 — CID 87566513

IUPACtert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-8-9-10(11(16)18-13(2,3)4)15-12(17)19-14(5,6)7/h1,10H,9H2,2-7H3,(H,15,17)/t10-/m1/s1
InChIKeyDDWQRWTVMFPISJ-SNVBAGLBSA-N
MW269.34 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (PubChem CID 87566513) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
PubChem CID87566513
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-8-9-10(11(16)18-13(2,3)4)15-12(17)19-14(5,6)7/h1,10H,9H2,2-7H3,(H,15,17)/t10-/m1/s1
InChIKeyDDWQRWTVMFPISJ-SNVBAGLBSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate
CID 132992553
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643
methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89415235
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The IUPAC name of tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (CID 87566513) is tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The canonical SMILES for tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The InChIKey is DDWQRWTVMFPISJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23NO4/c1-8-9-10(11(16)18-13(2,3)4)15-12(17)19-14(5,6)7/h1,10H,9H2,2-7H3,(H,15,17)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate has a molecular weight of 269.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is sourced from PubChem (CID 87566513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).