tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate

C19H25NO4 — CID 155305013

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate
SMILESCC#Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H25NO4/c1-8-10-14-11-9-12-15(13-14)20(16(21)23-18(2,3)4)17(22)24-19(5,6)7/h9,11-13H,1-7H3
InChIKeyKJXUCLSFNOJDAY-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.73
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate (PubChem CID 155305013) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate
PubChem CID155305013
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate
SMILESCC#Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H25NO4/c1-8-10-14-11-9-12-15(13-14)20(16(21)23-18(2,3)4)17(22)24-19(5,6)7/h9,11-13H,1-7H3
InChIKeyKJXUCLSFNOJDAY-UHFFFAOYSA-N
XLogP4.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169338149
tert-butyl N-(3-methoxyphenyl)-N-(2-phenylethynyl)carbamate
CID 164683789
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-oxo-1H-pyridin-4-yl)carbamate
CID 90144131
tert-butyl N-(3-aminophenyl)-N-(methylamino)carbamate
CID 175309099
tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate
CID 67188658
tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
CID 167076497
sodium 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 23717609
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 156664169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate (CID 155305013) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate is CC#Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate?
The InChIKey is KJXUCLSFNOJDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-8-10-14-11-9-12-15(13-14)20(16(21)23-18(2,3)4)17(22)24-19(5,6)7/h9,11-13H,1-7H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate has a molecular weight of 331.41 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate is sourced from PubChem (CID 155305013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).