tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate

C20H34N2O5 — CID 171342242

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C20H34N2O5/c1-14(16(23)22-11-9-8-10-12-22)13-15(17(24)26-19(2,3)4)21-18(25)27-20(5,6)7/h15H,1,8-13H2,2-7H3,(H,21,25)/t15-/m0/s1
InChIKeyAMBJVIJVGSBTGM-HNNXBMFYSA-N
MW382.50 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate (PubChem CID 171342242) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate
PubChem CID171342242
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C20H34N2O5/c1-14(16(23)22-11-9-8-10-12-22)13-15(17(24)26-19(2,3)4)21-18(25)27-20(5,6)7/h15H,1,8-13H2,2-7H3,(H,21,25)/t15-/m0/s1
InChIKeyAMBJVIJVGSBTGM-HNNXBMFYSA-N
XLogP3.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
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)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate (CID 171342242) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N1CCCCC1.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate?
The InChIKey is AMBJVIJVGSBTGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-14(16(23)22-11-9-8-10-12-22)13-15(17(24)26-19(2,3)4)21-18(25)27-20(5,6)7/h15H,1,8-13H2,2-7H3,(H,21,25)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate has a molecular weight of 382.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperidine-1-carbonyl)pent-4-enoate is sourced from PubChem (CID 171342242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).