tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate

C25H42N2O2Sn — CID 134944573

IUPACtert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate
SMILESCCCC[Sn](CCCC)(CCCC)C(NC(=O)OC(C)(C)C)c1cccc(C#N)c1
InChIInChI=1S/C13H15N2O2.3C4H9.Sn/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14;3*1-3-4-2;/h4-7,9H,1-3H3,(H,15,16);3*1,3-4H2,2H3;
InChIKeyYIRVOSMITXTRJD-UHFFFAOYSA-N
MW521.33 g/mol
LogP7.51
Rot. Bonds12

About tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate

tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate (PubChem CID 134944573) has the molecular formula C25H42N2O2Sn and a molecular weight of 521.33 g/mol. Its IUPAC name is tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate
PubChem CID134944573
Molecular FormulaC25H42N2O2Sn
Molecular Weight521.33 g/mol
Exact Mass522.23
IUPAC Nametert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate
SMILESCCCC[Sn](CCCC)(CCCC)C(NC(=O)OC(C)(C)C)c1cccc(C#N)c1
InChIInChI=1S/C13H15N2O2.3C4H9.Sn/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14;3*1-3-4-2;/h4-7,9H,1-3H3,(H,15,16);3*1,3-4H2,2H3;
InChIKeyYIRVOSMITXTRJD-UHFFFAOYSA-N
XLogP7.51
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.33
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103921714
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate
CID 20820529
tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate
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(2S)-2-[amino-(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57364503
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate
CID 165388586

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate (CID 134944573) is tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate is CCCC[Sn](CCCC)(CCCC)C(NC(=O)OC(C)(C)C)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate?
The InChIKey is YIRVOSMITXTRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O2.3C4H9.Sn/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14;3*1-3-4-2;/h4-7,9H,1-3H3,(H,15,16);3*1,3-4H2,2H3;.
What are the key properties of tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate?
tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate has a molecular weight of 521.33 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate is sourced from PubChem (CID 134944573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).