tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate

C19H23NO3 — CID 71481723

IUPACtert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C#CC1CC1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-18(22)20-16(13-15-7-5-4-6-8-15)17(21)12-11-14-9-10-14/h4-8,14,16H,9-10,13H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyZPXYZFZAMHZXPN-INIZCTEOSA-N
MW313.40 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate

tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate (PubChem CID 71481723) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate
PubChem CID71481723
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nametert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C#CC1CC1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-18(22)20-16(13-15-7-5-4-6-8-15)17(21)12-11-14-9-10-14/h4-8,14,16H,9-10,13H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyZPXYZFZAMHZXPN-INIZCTEOSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 546323
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
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tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate (CID 71481723) is tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C#CC1CC1.
What is the InChIKey of tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate?
The InChIKey is ZPXYZFZAMHZXPN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19(2,3)23-18(22)20-16(13-15-7-5-4-6-8-15)17(21)12-11-14-9-10-14/h4-8,14,16H,9-10,13H2,1-3H3,(H,20,22)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate?
tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate has a molecular weight of 313.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-cyclopropyl-3-oxo-1-phenylpent-4-yn-2-yl]carbamate is sourced from PubChem (CID 71481723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).